GENERAL INFO

Title: 000078672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1256.52625017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5813 -2.0628 2.7138 5.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4470 -86.5757 -94.5597 -6.9125 6.8752 -1.6236

JOB |

Energies

Energy Value Units
SCF Done: -1256.52626181 Eh
Zero-point correction 0.160839 Eh
Thermal correction to Energy 0.173908 Eh
Thermal correction to Enthalpy 0.174852 Eh
Thermal correction to Gibbs Free Energy 0.119721 Eh
Sum of electronic and zero-point Energies -1256.365422 Eh
Sum of electronic and thermal Energies -1256.352354 Eh
Sum of electronic and thermal Enthalpies -1256.351409 Eh
Sum of electronic and thermal Free Energies -1256.406541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5918 -3.2618 -0.9395 5.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0289 -87.0132 -93.0883 7.2804 0.0838 -4.8423

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