GENERAL INFO

Title: 000139714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 S 1
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: -630.991728266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2716 -1.6700 0.2655 2.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8354 -48.8920 -52.8958 -3.5991 0.3722 -0.5527

JOB |

Energies

Energy Value Units
SCF Done: -630.991743735 Eh
Zero-point correction 0.117262 Eh
Thermal correction to Energy 0.126587 Eh
Thermal correction to Enthalpy 0.127531 Eh
Thermal correction to Gibbs Free Energy 0.081476 Eh
Sum of electronic and zero-point Energies -630.874481 Eh
Sum of electronic and thermal Energies -630.865156 Eh
Sum of electronic and thermal Enthalpies -630.864212 Eh
Sum of electronic and thermal Free Energies -630.910268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 1.7201 0.0073 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8585 -48.3476 -52.9704 3.3523 -0.0329 -0.0376

Report data Creative Commons License
This HTML file Creative Commons License