GENERAL INFO

Title: 000289125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2S
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: -1082.17647889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8478 5.4533 0.8009 8.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3267 -92.1306 -101.8817 2.4625 4.2045 -1.3912

JOB |

Energies

Energy Value Units
SCF Done: -1082.17654299 Eh
Zero-point correction 0.193725 Eh
Thermal correction to Energy 0.206885 Eh
Thermal correction to Enthalpy 0.207829 Eh
Thermal correction to Gibbs Free Energy 0.153287 Eh
Sum of electronic and zero-point Energies -1081.982818 Eh
Sum of electronic and thermal Energies -1081.969658 Eh
Sum of electronic and thermal Enthalpies -1081.968714 Eh
Sum of electronic and thermal Free Energies -1082.023256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4831 5.8863 0.7695 8.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5833 -90.3731 -101.7226 -0.0937 3.9357 -1.0957

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