GENERAL INFO

Title: 000071788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 3 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: -1540.47327375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0835 0.0717 0.1340 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5251 -123.2703 -107.4038 8.5987 8.6503 8.8555

JOB |

Energies

Energy Value Units
SCF Done: -1540.47316334 Eh
Zero-point correction 0.229461 Eh
Thermal correction to Energy 0.247513 Eh
Thermal correction to Enthalpy 0.248457 Eh
Thermal correction to Gibbs Free Energy 0.182602 Eh
Sum of electronic and zero-point Energies -1540.243702 Eh
Sum of electronic and thermal Energies -1540.225650 Eh
Sum of electronic and thermal Enthalpies -1540.224706 Eh
Sum of electronic and thermal Free Energies -1540.290561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0794 -0.1135 -0.1702 2.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7751 -118.8676 -111.3222 -9.8554 -5.1143 11.6193

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