GENERAL INFO

Title: fenpyrazamine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432321
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: -1373.68115382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 -2.8313 -0.5119 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5183 -147.5929 -141.3121 10.4362 0.6938 -1.5245

JOB |

Energies

Energy Value Units
SCF Done: -1373.68115382 Eh
Zero-point correction 0.356794 Eh
Thermal correction to Energy 0.380095 Eh
Thermal correction to Enthalpy 0.381039 Eh
Thermal correction to Gibbs Free Energy 0.303556 Eh
Sum of electronic and zero-point Energies -1373.324360 Eh
Sum of electronic and thermal Energies -1373.301059 Eh
Sum of electronic and thermal Enthalpies -1373.300115 Eh
Sum of electronic and thermal Free Energies -1373.377597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 -2.8313 -0.5119 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5183 -147.5929 -141.3121 10.4362 0.6938 -1.5245

JOB |

Energies

Energy Value Units
SCF Done: -1373.68115382 Eh

Energy Value Units
HF -1373.6811538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 -2.8313 -0.5119 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5183 -147.5929 -141.3121 10.4362 0.6938 -1.5245

JOB |

Energies

Energy Value Units
SCF Done: -1373.68115382 Eh

Energy Value Units
HF -1373.6811538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 -2.8313 -0.5119 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5183 -147.5929 -141.3121 10.4362 0.6938 -1.5245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.75466946 Eh

Energy Value Units
HF -1373.7546695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5308 -2.7703 -0.4895 3.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6787 -147.2802 -141.0592 10.2060 0.8814 -1.4879

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