GENERAL INFO

Title: 000104072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 3 S 1
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: -1158.41743839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9889 2.6230 1.0259 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0525 -88.8243 -113.7681 -9.7715 -7.3827 -3.2472

JOB |

Energies

Energy Value Units
SCF Done: -1158.41746278 Eh
Zero-point correction 0.216334 Eh
Thermal correction to Energy 0.232924 Eh
Thermal correction to Enthalpy 0.233869 Eh
Thermal correction to Gibbs Free Energy 0.172786 Eh
Sum of electronic and zero-point Energies -1158.201129 Eh
Sum of electronic and thermal Energies -1158.184538 Eh
Sum of electronic and thermal Enthalpies -1158.183594 Eh
Sum of electronic and thermal Free Energies -1158.244677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1475 2.4836 1.0526 3.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0291 -87.4220 -113.9646 -7.0594 -7.3491 -2.8804

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