GENERAL INFO

Title: bupirimate_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381033
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H24N4O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9869 -0.9405 -1.0728 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2814 -131.1868 -139.3722 -10.9365 -4.1325 -3.0986

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709902 Eh
Zero-point correction 0.377878 Eh
Thermal correction to Energy 0.401955 Eh
Thermal correction to Enthalpy 0.402899 Eh
Thermal correction to Gibbs Free Energy 0.322341 Eh
Sum of electronic and zero-point Energies -1352.629221 Eh
Sum of electronic and thermal Energies -1352.605144 Eh
Sum of electronic and thermal Enthalpies -1352.604200 Eh
Sum of electronic and thermal Free Energies -1352.684758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9869 -0.9405 -1.0728 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2814 -131.1868 -139.3722 -10.9365 -4.1325 -3.0986

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709902 Eh

Energy Value Units
HF -1353.007099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9869 -0.9405 -1.0728 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2814 -131.1868 -139.3722 -10.9365 -4.1325 -3.0986

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709902 Eh

Energy Value Units
HF -1353.007099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9869 -0.9405 -1.0728 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2814 -131.1868 -139.3722 -10.9365 -4.1325 -3.0986

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1353.13110769 Eh

Energy Value Units
HF -1353.1311077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8778 -0.9103 -1.0797 4.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1498 -130.7227 -138.3417 -10.4465 -4.1202 -3.1386

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