GENERAL INFO

Title: 000055897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1219.50494737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1408 2.7877 -0.8727 3.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9793 -98.6685 -83.8432 7.8052 -1.3962 -3.6016

JOB |

Energies

Energy Value Units
SCF Done: -1219.50493083 Eh
Zero-point correction 0.166046 Eh
Thermal correction to Energy 0.177865 Eh
Thermal correction to Enthalpy 0.178809 Eh
Thermal correction to Gibbs Free Energy 0.126783 Eh
Sum of electronic and zero-point Energies -1219.338884 Eh
Sum of electronic and thermal Energies -1219.327066 Eh
Sum of electronic and thermal Enthalpies -1219.326122 Eh
Sum of electronic and thermal Free Energies -1219.378147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 -2.8253 -0.5485 3.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3218 -98.6388 -84.9278 5.5188 0.5509 5.0694

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