GENERAL INFO

Title: fenpyrazamine_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432322
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: -1373.68052816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 -2.2644 1.9943 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9900 -141.6897 -149.5803 7.1403 -6.9057 7.9106

JOB |

Energies

Energy Value Units
SCF Done: -1373.68052816 Eh
Zero-point correction 0.356666 Eh
Thermal correction to Energy 0.380054 Eh
Thermal correction to Enthalpy 0.380999 Eh
Thermal correction to Gibbs Free Energy 0.303256 Eh
Sum of electronic and zero-point Energies -1373.323862 Eh
Sum of electronic and thermal Energies -1373.300474 Eh
Sum of electronic and thermal Enthalpies -1373.299529 Eh
Sum of electronic and thermal Free Energies -1373.377272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 -2.2644 1.9943 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9900 -141.6897 -149.5803 7.1403 -6.9057 7.9106

JOB |

Energies

Energy Value Units
SCF Done: -1373.68052816 Eh

Energy Value Units
HF -1373.6805282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 -2.2644 1.9943 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9900 -141.6897 -149.5803 7.1403 -6.9057 7.9106

JOB |

Energies

Energy Value Units
SCF Done: -1373.68052816 Eh

Energy Value Units
HF -1373.6805282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 -2.2644 1.9943 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9900 -141.6897 -149.5803 7.1403 -6.9057 7.9106

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.75419687 Eh

Energy Value Units
HF -1373.7541969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1071 -2.2366 1.9331 3.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2027 -141.6433 -148.9856 6.9269 -6.8279 7.6039

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