GENERAL INFO

Title: tolpyralate_CONF127_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377511
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: -2002.27106374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8619 4.1075 -1.9648 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5056 -203.8361 -198.3049 14.9760 -1.5462 0.9325

JOB |

Energies

Energy Value Units
SCF Done: -2002.27106374 Eh
Zero-point correction 0.485290 Eh
Thermal correction to Energy 0.520039 Eh
Thermal correction to Enthalpy 0.520983 Eh
Thermal correction to Gibbs Free Energy 0.416301 Eh
Sum of electronic and zero-point Energies -2001.785774 Eh
Sum of electronic and thermal Energies -2001.751024 Eh
Sum of electronic and thermal Enthalpies -2001.750080 Eh
Sum of electronic and thermal Free Energies -2001.854763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8619 4.1075 -1.9648 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5056 -203.8361 -198.3049 14.9760 -1.5462 0.9325

JOB |

Energies

Energy Value Units
SCF Done: -2002.27106374 Eh

Energy Value Units
HF -2002.2710637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8619 4.1075 -1.9648 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5056 -203.8361 -198.3049 14.9760 -1.5462 0.9325

JOB |

Energies

Energy Value Units
SCF Done: -2002.27106374 Eh

Energy Value Units
HF -2002.2710637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8619 4.1075 -1.9648 7.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5056 -203.8361 -198.3049 14.9760 -1.5462 0.9325

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2002.43083816 Eh

Energy Value Units
HF -2002.4308382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8192 3.9394 -1.9413 7.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1095 -202.8836 -197.4742 14.2759 -1.8716 0.5991

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