GENERAL INFO

Title: 000037851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.050817799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4315 0.2178 -1.1371 4.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5720 -45.2599 -43.4785 -0.6611 -4.1032 1.5082

JOB |

Energies

Energy Value Units
SCF Done: -651.050793985 Eh
Zero-point correction 0.187381 Eh
Thermal correction to Energy 0.197295 Eh
Thermal correction to Enthalpy 0.198240 Eh
Thermal correction to Gibbs Free Energy 0.152635 Eh
Sum of electronic and zero-point Energies -650.863413 Eh
Sum of electronic and thermal Energies -650.853499 Eh
Sum of electronic and thermal Enthalpies -650.852554 Eh
Sum of electronic and thermal Free Energies -650.898159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2443 0.0495 1.0965 6.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6266 -45.2258 -43.4578 0.6009 3.8043 1.1874

Report data Creative Commons License
This HTML file Creative Commons License