GENERAL INFO

Title: fenpyrazamine_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432320
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21N3O2S
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: -1373.68092189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3905 -2.1001 -1.8228 3.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4579 -143.0031 -145.8663 9.2740 5.7983 -5.1581

JOB |

Energies

Energy Value Units
SCF Done: -1373.68092189 Eh
Zero-point correction 0.356770 Eh
Thermal correction to Energy 0.380094 Eh
Thermal correction to Enthalpy 0.381038 Eh
Thermal correction to Gibbs Free Energy 0.303424 Eh
Sum of electronic and zero-point Energies -1373.324152 Eh
Sum of electronic and thermal Energies -1373.300828 Eh
Sum of electronic and thermal Enthalpies -1373.299884 Eh
Sum of electronic and thermal Free Energies -1373.377498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3905 -2.1001 -1.8228 3.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4579 -143.0031 -145.8663 9.2740 5.7983 -5.1581

JOB |

Energies

Energy Value Units
SCF Done: -1373.68092189 Eh

Energy Value Units
HF -1373.6809219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3905 -2.1001 -1.8228 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4578 -143.0031 -145.8663 9.2740 5.7983 -5.1582

JOB |

Energies

Energy Value Units
SCF Done: -1373.68092189 Eh

Energy Value Units
HF -1373.6809219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3905 -2.1001 -1.8228 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4578 -143.0031 -145.8663 9.2740 5.7983 -5.1582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.75453908 Eh

Energy Value Units
HF -1373.7545391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4098 -2.0611 -1.8023 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5227 -142.8202 -145.5244 8.9514 5.7075 -5.0163

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