GENERAL INFO

Title: pyriftalid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431000
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14N2O4S
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: -1388.96191947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 -0.5928 -3.2015 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913

JOB |

Energies

Energy Value Units
SCF Done: -1388.96191947 Eh
Zero-point correction 0.272099 Eh
Thermal correction to Energy 0.292110 Eh
Thermal correction to Enthalpy 0.293054 Eh
Thermal correction to Gibbs Free Energy 0.222311 Eh
Sum of electronic and zero-point Energies -1388.689821 Eh
Sum of electronic and thermal Energies -1388.669810 Eh
Sum of electronic and thermal Enthalpies -1388.668866 Eh
Sum of electronic and thermal Free Energies -1388.739608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 -0.5928 -3.2015 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913

JOB |

Energies

Energy Value Units
SCF Done: -1388.96191947 Eh

Energy Value Units
HF -1388.9619195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 -0.5928 -3.2015 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913

JOB |

Energies

Energy Value Units
SCF Done: -1388.96191947 Eh

Energy Value Units
HF -1388.9619195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 -0.5928 -3.2015 5.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.04196893 Eh

Energy Value Units
HF -1389.0419689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9697 -0.4394 -3.1040 5.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4412 -131.3733 -138.0160 -4.7213 7.0568 -1.4995

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