GENERAL INFO

Title: 000138192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1143.19978690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 0.8988 0.2822 0.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1335 -76.2304 -81.2828 0.6498 -0.3942 0.2397

JOB |

Energies

Energy Value Units
SCF Done: -1143.19977275 Eh
Zero-point correction 0.139464 Eh
Thermal correction to Energy 0.148646 Eh
Thermal correction to Enthalpy 0.149590 Eh
Thermal correction to Gibbs Free Energy 0.103526 Eh
Sum of electronic and zero-point Energies -1143.060308 Eh
Sum of electronic and thermal Energies -1143.051127 Eh
Sum of electronic and thermal Enthalpies -1143.050183 Eh
Sum of electronic and thermal Free Energies -1143.096247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2837 0.9211 0.2020 0.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0847 -75.8658 -81.2761 0.6585 0.2155 -0.1934

Report data Creative Commons License
This HTML file Creative Commons License