GENERAL INFO

Title: 000150636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1029.02045796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1283 2.8101 0.4086 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7045 -65.3877 -64.0345 2.6842 0.8567 -1.7926

JOB |

Energies

Energy Value Units
SCF Done: -1029.02049981 Eh
Zero-point correction 0.121782 Eh
Thermal correction to Energy 0.130636 Eh
Thermal correction to Enthalpy 0.131580 Eh
Thermal correction to Gibbs Free Energy 0.087297 Eh
Sum of electronic and zero-point Energies -1028.898718 Eh
Sum of electronic and thermal Energies -1028.889864 Eh
Sum of electronic and thermal Enthalpies -1028.888920 Eh
Sum of electronic and thermal Free Energies -1028.933203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4422 2.6604 0.4236 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7603 -63.1072 -64.0310 2.5755 0.7098 -1.5746

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