GENERAL INFO

Title: fenpyrazamine_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432318
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: -1373.68056637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2588 -2.3477 1.9790 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8986 -140.7519 -148.9369 8.0961 -5.9267 7.3910

JOB |

Energies

Energy Value Units
SCF Done: -1373.68056637 Eh
Zero-point correction 0.356679 Eh
Thermal correction to Energy 0.380042 Eh
Thermal correction to Enthalpy 0.380986 Eh
Thermal correction to Gibbs Free Energy 0.303424 Eh
Sum of electronic and zero-point Energies -1373.323888 Eh
Sum of electronic and thermal Energies -1373.300524 Eh
Sum of electronic and thermal Enthalpies -1373.299580 Eh
Sum of electronic and thermal Free Energies -1373.377142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2588 -2.3477 1.9790 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8986 -140.7519 -148.9369 8.0961 -5.9267 7.3910

JOB |

Energies

Energy Value Units
SCF Done: -1373.68056637 Eh

Energy Value Units
HF -1373.6805664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2588 -2.3477 1.9790 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8986 -140.7519 -148.9369 8.0961 -5.9267 7.3910

JOB |

Energies

Energy Value Units
SCF Done: -1373.68056637 Eh

Energy Value Units
HF -1373.6805664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2588 -2.3477 1.9790 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8986 -140.7519 -148.9369 8.0961 -5.9267 7.3910

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.75419559 Eh

Energy Value Units
HF -1373.7541956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2722 -2.3019 1.9029 3.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0764 -140.7960 -148.3198 7.9217 -5.9490 7.0766

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