GENERAL INFO

Title: 000070644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 2 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: -1254.28524217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4685 -85.8273 -87.3045 9.8133 0.0080 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1254.28526040 Eh
Zero-point correction 0.115085 Eh
Thermal correction to Energy 0.126694 Eh
Thermal correction to Enthalpy 0.127638 Eh
Thermal correction to Gibbs Free Energy 0.075561 Eh
Sum of electronic and zero-point Energies -1254.170175 Eh
Sum of electronic and thermal Energies -1254.158566 Eh
Sum of electronic and thermal Enthalpies -1254.157622 Eh
Sum of electronic and thermal Free Energies -1254.209699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1354 -88.1580 -87.3054 8.9847 0.0078 -0.0023

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