GENERAL INFO

Title: 000013436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1258.59538376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 3.2930 -0.1243 3.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6650 -93.4251 -98.1088 -0.0943 -8.7144 -0.4715

JOB |

Energies

Energy Value Units
SCF Done: -1258.59534374 Eh
Zero-point correction 0.180074 Eh
Thermal correction to Energy 0.192954 Eh
Thermal correction to Enthalpy 0.193898 Eh
Thermal correction to Gibbs Free Energy 0.137018 Eh
Sum of electronic and zero-point Energies -1258.415269 Eh
Sum of electronic and thermal Energies -1258.402390 Eh
Sum of electronic and thermal Enthalpies -1258.401446 Eh
Sum of electronic and thermal Free Energies -1258.458326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.2974 -0.0127 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1937 -91.2704 -98.6056 0.0956 -8.2507 0.1038

Report data Creative Commons License
This HTML file Creative Commons License