GENERAL INFO

Title: 000251548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1083.43366171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 -0.8676 0.0096 2.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9796 -115.6982 -98.2096 -1.5779 4.0323 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -1083.43365241 Eh
Zero-point correction 0.215477 Eh
Thermal correction to Energy 0.229153 Eh
Thermal correction to Enthalpy 0.230097 Eh
Thermal correction to Gibbs Free Energy 0.172947 Eh
Sum of electronic and zero-point Energies -1083.218176 Eh
Sum of electronic and thermal Energies -1083.204500 Eh
Sum of electronic and thermal Enthalpies -1083.203555 Eh
Sum of electronic and thermal Free Energies -1083.260705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 -0.9894 -0.1021 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5935 -115.0198 -98.8840 2.9291 4.5405 -3.7085

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