GENERAL INFO

Title: 000093884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1237.68393871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7259 0.9188 1.6498 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3434 -85.3437 -95.6371 -1.7814 1.5131 -2.0633

JOB |

Energies

Energy Value Units
SCF Done: -1237.68389598 Eh
Zero-point correction 0.182640 Eh
Thermal correction to Energy 0.195679 Eh
Thermal correction to Enthalpy 0.196623 Eh
Thermal correction to Gibbs Free Energy 0.140268 Eh
Sum of electronic and zero-point Energies -1237.501256 Eh
Sum of electronic and thermal Energies -1237.488217 Eh
Sum of electronic and thermal Enthalpies -1237.487273 Eh
Sum of electronic and thermal Free Energies -1237.543628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7501 -0.5035 1.8108 2.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6503 -84.6166 -95.4365 -2.7866 -1.4244 -0.8472

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