GENERAL INFO

Title: 000100476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1372.87867970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 4.2867 -3.2077 5.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7190 -112.8817 -112.7421 -9.4774 12.5677 8.9129

JOB |

Energies

Energy Value Units
SCF Done: -1372.87868474 Eh
Zero-point correction 0.208275 Eh
Thermal correction to Energy 0.224104 Eh
Thermal correction to Enthalpy 0.225049 Eh
Thermal correction to Gibbs Free Energy 0.163516 Eh
Sum of electronic and zero-point Energies -1372.670410 Eh
Sum of electronic and thermal Energies -1372.654580 Eh
Sum of electronic and thermal Enthalpies -1372.653636 Eh
Sum of electronic and thermal Free Energies -1372.715169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1913 4.5590 2.4520 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3218 -111.3770 -111.5533 11.3192 8.7970 -7.7833

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