GENERAL INFO

Title: 000011620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 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: -1159.38972245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3901 2.9736 1.7474 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0873 -70.4789 -78.3335 -10.0320 16.3528 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -1159.38970863 Eh
Zero-point correction 0.138760 Eh
Thermal correction to Energy 0.151557 Eh
Thermal correction to Enthalpy 0.152501 Eh
Thermal correction to Gibbs Free Energy 0.096056 Eh
Sum of electronic and zero-point Energies -1159.250949 Eh
Sum of electronic and thermal Energies -1159.238152 Eh
Sum of electronic and thermal Enthalpies -1159.237208 Eh
Sum of electronic and thermal Free Energies -1159.293652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5113 2.0382 -2.7184 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4463 -65.2069 -75.6255 15.2105 7.8057 0.5613

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