GENERAL INFO

Title: 000078252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -708.394905566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0163 -0.9002 0.4301 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2458 -56.9940 -63.0869 -2.7581 4.0869 1.1957

JOB |

Energies

Energy Value Units
SCF Done: -708.394897299 Eh
Zero-point correction 0.152095 Eh
Thermal correction to Energy 0.161739 Eh
Thermal correction to Enthalpy 0.162683 Eh
Thermal correction to Gibbs Free Energy 0.115488 Eh
Sum of electronic and zero-point Energies -708.242803 Eh
Sum of electronic and thermal Energies -708.233158 Eh
Sum of electronic and thermal Enthalpies -708.232214 Eh
Sum of electronic and thermal Free Energies -708.279410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0691 0.8724 -0.1354 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0712 -57.4351 -61.9700 2.8744 -3.1298 2.0314

Report data Creative Commons License
This HTML file Creative Commons License