GENERAL INFO

Title: 000012321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -553.720355161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.3406 0.0000 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7204 -35.1575 -43.2318 0.0010 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -553.720355161 Eh
Zero-point correction 0.083520 Eh
Thermal correction to Energy 0.090232 Eh
Thermal correction to Enthalpy 0.091176 Eh
Thermal correction to Gibbs Free Energy 0.052001 Eh
Sum of electronic and zero-point Energies -553.636835 Eh
Sum of electronic and thermal Energies -553.630123 Eh
Sum of electronic and thermal Enthalpies -553.629179 Eh
Sum of electronic and thermal Free Energies -553.668354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.3406 0.0000 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7204 -34.8229 -43.2318 -0.0003 0.0000 0.0004

Report data Creative Commons License
This HTML file Creative Commons License