GENERAL INFO

Title: 000053286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 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: -648.224747134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8733 -0.9775 -0.5887 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4266 -51.7078 -50.9584 -2.0913 2.6495 1.7277

JOB |

Energies

Energy Value Units
SCF Done: -648.224749819 Eh
Zero-point correction 0.128459 Eh
Thermal correction to Energy 0.138293 Eh
Thermal correction to Enthalpy 0.139237 Eh
Thermal correction to Gibbs Free Energy 0.092279 Eh
Sum of electronic and zero-point Energies -648.096291 Eh
Sum of electronic and thermal Energies -648.086457 Eh
Sum of electronic and thermal Enthalpies -648.085513 Eh
Sum of electronic and thermal Free Energies -648.132471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8868 0.9731 -0.5515 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0517 -51.5305 -51.1016 -2.1238 -2.2256 -1.7691

Report data Creative Commons License
This HTML file Creative Commons License