GENERAL INFO

Title: tolpyralate_CONF1294_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377510
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H28N2O9S
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: -2002.26910968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1059 4.7198 -3.3656 7.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0470 -199.6210 -195.1105 22.8082 -9.8280 -3.0638

JOB |

Energies

Energy Value Units
SCF Done: -2002.26910968 Eh
Zero-point correction 0.484812 Eh
Thermal correction to Energy 0.519804 Eh
Thermal correction to Enthalpy 0.520749 Eh
Thermal correction to Gibbs Free Energy 0.414396 Eh
Sum of electronic and zero-point Energies -2001.784298 Eh
Sum of electronic and thermal Energies -2001.749305 Eh
Sum of electronic and thermal Enthalpies -2001.748361 Eh
Sum of electronic and thermal Free Energies -2001.854714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1059 4.7198 -3.3656 7.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0470 -199.6210 -195.1105 22.8082 -9.8280 -3.0639

JOB |

Energies

Energy Value Units
SCF Done: -2002.26910967 Eh

Energy Value Units
HF -2002.2691097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1059 4.7198 -3.3656 7.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0470 -199.6210 -195.1105 22.8082 -9.8280 -3.0639

JOB |

Energies

Energy Value Units
SCF Done: -2002.26910968 Eh

Energy Value Units
HF -2002.2691097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1059 4.7198 -3.3656 7.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0470 -199.6210 -195.1105 22.8082 -9.8280 -3.0639

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2002.42952321 Eh

Energy Value Units
HF -2002.4295232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1476 4.5195 -3.2217 7.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9128 -198.9409 -194.5519 21.5435 -9.4607 -3.0014

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