GENERAL INFO

Title: 000041233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 S 2
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: -1315.09564899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 -1.8031 0.1829 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7905 -85.2484 -114.4020 -10.3078 -0.6595 0.3405

JOB |

Energies

Energy Value Units
SCF Done: -1315.09569679 Eh
Zero-point correction 0.220360 Eh
Thermal correction to Energy 0.234071 Eh
Thermal correction to Enthalpy 0.235015 Eh
Thermal correction to Gibbs Free Energy 0.179588 Eh
Sum of electronic and zero-point Energies -1314.875337 Eh
Sum of electronic and thermal Energies -1314.861626 Eh
Sum of electronic and thermal Enthalpies -1314.860681 Eh
Sum of electronic and thermal Free Energies -1314.916109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 1.8045 -0.1725 1.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2698 -86.5495 -114.3846 10.9944 0.8957 0.5105

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