GENERAL INFO

Title: 000144617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1259.72594085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3214 -104.7929 -96.2841 0.0331 -0.0129 8.7338

JOB |

Energies

Energy Value Units
SCF Done: -1259.72595090 Eh
Zero-point correction 0.202944 Eh
Thermal correction to Energy 0.214681 Eh
Thermal correction to Enthalpy 0.215626 Eh
Thermal correction to Gibbs Free Energy 0.166268 Eh
Sum of electronic and zero-point Energies -1259.523006 Eh
Sum of electronic and thermal Energies -1259.511269 Eh
Sum of electronic and thermal Enthalpies -1259.510325 Eh
Sum of electronic and thermal Free Energies -1259.559683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3199 -105.4152 -95.6629 0.0010 -0.0004 8.4019

Report data Creative Commons License
This HTML file Creative Commons License