GENERAL INFO

Title: 3a
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5239
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C11H14N2O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 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: -1160.95268511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 0.4883 3.5578 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7515 -106.8622 -107.2128 1.9309 -12.5417 -1.2277

JOB |

Energies

Energy Value Units
SCF Done: -1160.95268511 Eh
Zero-point correction 0.243195 Eh
Thermal correction to Energy 0.269773 Eh
Thermal correction to Enthalpy 0.271018 Eh
Thermal correction to Gibbs Free Energy 0.175350 Eh
Sum of electronic and zero-point Energies -1160.709490 Eh
Sum of electronic and thermal Energies -1160.682912 Eh
Sum of electronic and thermal Enthalpies -1160.681667 Eh
Sum of electronic and thermal Free Energies -1160.777335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 0.4883 3.5578 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7515 -106.8622 -107.2128 1.9310 -12.5417 -1.2277

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