GENERAL INFO

Title: 000067141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1065.92463607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2161 -1.1920 -0.2974 2.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8393 -65.3450 -71.3562 -4.1159 -1.9884 1.7373

JOB |

Energies

Energy Value Units
SCF Done: -1065.92460744 Eh
Zero-point correction 0.104928 Eh
Thermal correction to Energy 0.113227 Eh
Thermal correction to Enthalpy 0.114171 Eh
Thermal correction to Gibbs Free Energy 0.069507 Eh
Sum of electronic and zero-point Energies -1065.819680 Eh
Sum of electronic and thermal Energies -1065.811380 Eh
Sum of electronic and thermal Enthalpies -1065.810436 Eh
Sum of electronic and thermal Free Energies -1065.855101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2268 -1.2087 -0.0229 2.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1817 -64.7531 -71.8164 -3.7179 -0.0326 -0.8378

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