GENERAL INFO

Title: 000070659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 2 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: -1083.26455992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1285 -1.3921 4.5692 9.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2391 -93.3768 -106.3387 -11.2610 10.4670 4.1821

JOB |

Energies

Energy Value Units
SCF Done: -1083.26452757 Eh
Zero-point correction 0.211281 Eh
Thermal correction to Energy 0.227085 Eh
Thermal correction to Enthalpy 0.228030 Eh
Thermal correction to Gibbs Free Energy 0.168233 Eh
Sum of electronic and zero-point Energies -1083.053247 Eh
Sum of electronic and thermal Energies -1083.037442 Eh
Sum of electronic and thermal Enthalpies -1083.036498 Eh
Sum of electronic and thermal Free Energies -1083.096295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0551 1.3183 4.7185 9.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9059 -92.6092 -106.5456 -10.3612 -8.7107 -4.2771

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