GENERAL INFO

Title: prometon_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298514
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O
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: -741.780828740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 2.5287 0.1254 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9647 -94.1082 -99.9707 -8.0380 -0.7883 -0.4481

JOB |

Energies

Energy Value Units
SCF Done: -741.780828740 Eh
Zero-point correction 0.300506 Eh
Thermal correction to Energy 0.318063 Eh
Thermal correction to Enthalpy 0.319007 Eh
Thermal correction to Gibbs Free Energy 0.254992 Eh
Sum of electronic and zero-point Energies -741.480323 Eh
Sum of electronic and thermal Energies -741.462766 Eh
Sum of electronic and thermal Enthalpies -741.461821 Eh
Sum of electronic and thermal Free Energies -741.525837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 2.5287 0.1254 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9647 -94.1082 -99.9707 -8.0380 -0.7883 -0.4481

JOB |

Energies

Energy Value Units
SCF Done: -741.780828740 Eh

Energy Value Units
HF -741.7808287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 2.5287 0.1254 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9647 -94.1082 -99.9707 -8.0380 -0.7883 -0.4481

JOB |

Energies

Energy Value Units
SCF Done: -741.780828740 Eh

Energy Value Units
HF -741.7808287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 2.5287 0.1254 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9647 -94.1082 -99.9707 -8.0380 -0.7883 -0.4481

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.832851124 Eh

Energy Value Units
HF -741.8328511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3344 2.4059 0.1103 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2565 -93.5666 -99.7082 -7.7187 -0.7848 -0.4175

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