GENERAL INFO

Title: 000088552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1219.81084719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 -0.0046 3.9092 4.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7562 -82.8608 -87.7809 0.0042 -2.3421 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1219.81086397 Eh
Zero-point correction 0.181514 Eh
Thermal correction to Energy 0.194238 Eh
Thermal correction to Enthalpy 0.195182 Eh
Thermal correction to Gibbs Free Energy 0.140844 Eh
Sum of electronic and zero-point Energies -1219.629350 Eh
Sum of electronic and thermal Energies -1219.616626 Eh
Sum of electronic and thermal Enthalpies -1219.615682 Eh
Sum of electronic and thermal Free Energies -1219.670020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7826 0.0023 -3.9243 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1452 -82.8606 -87.1757 0.0027 -2.2116 0.0012

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