GENERAL INFO

Title: 000090487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1353.07961045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -1.5109 -0.9392 1.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0251 -100.7779 -109.4442 -0.9602 6.7930 -3.5299

JOB |

Energies

Energy Value Units
SCF Done: -1353.07956706 Eh
Zero-point correction 0.221953 Eh
Thermal correction to Energy 0.237770 Eh
Thermal correction to Enthalpy 0.238715 Eh
Thermal correction to Gibbs Free Energy 0.173087 Eh
Sum of electronic and zero-point Energies -1352.857614 Eh
Sum of electronic and thermal Energies -1352.841797 Eh
Sum of electronic and thermal Enthalpies -1352.840853 Eh
Sum of electronic and thermal Free Energies -1352.906480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 1.1878 1.3258 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8821 -98.9016 -110.8201 2.4947 -6.3224 -0.3249

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