GENERAL INFO

Title: 000097852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62374
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: -648.313919093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9947 0.0445 -0.0632 0.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1207 -54.8777 -50.8474 -3.4682 0.9628 -2.1855

JOB |

Energies

Energy Value Units
SCF Done: -648.313877915 Eh
Zero-point correction 0.131398 Eh
Thermal correction to Energy 0.139297 Eh
Thermal correction to Enthalpy 0.140242 Eh
Thermal correction to Gibbs Free Energy 0.099084 Eh
Sum of electronic and zero-point Energies -648.182480 Eh
Sum of electronic and thermal Energies -648.174580 Eh
Sum of electronic and thermal Enthalpies -648.173636 Eh
Sum of electronic and thermal Free Energies -648.214794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9940 -0.0686 0.0488 0.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0031 -55.5653 -50.3337 3.1243 -1.5426 -1.6552

Report data Creative Commons License
This HTML file Creative Commons License