GENERAL INFO

Title: 000037150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1217.40509577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5998 -2.1712 -2.2430 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0138 -78.0711 -81.3557 -6.0026 -2.8613 -6.2492

JOB |

Energies

Energy Value Units
SCF Done: -1217.40510169 Eh
Zero-point correction 0.135085 Eh
Thermal correction to Energy 0.146982 Eh
Thermal correction to Enthalpy 0.147926 Eh
Thermal correction to Gibbs Free Energy 0.093003 Eh
Sum of electronic and zero-point Energies -1217.270016 Eh
Sum of electronic and thermal Energies -1217.258120 Eh
Sum of electronic and thermal Enthalpies -1217.257175 Eh
Sum of electronic and thermal Free Energies -1217.312098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6519 -2.1026 2.2934 3.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6882 -77.6600 -81.4677 6.1450 -3.2252 6.1025

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