GENERAL INFO

Title: 000150969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -724.412580824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6358 0.0015 0.6667 1.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9972 -55.3886 -61.4222 0.0070 -6.5290 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -724.412574657 Eh
Zero-point correction 0.141565 Eh
Thermal correction to Energy 0.150655 Eh
Thermal correction to Enthalpy 0.151599 Eh
Thermal correction to Gibbs Free Energy 0.105908 Eh
Sum of electronic and zero-point Energies -724.271010 Eh
Sum of electronic and thermal Energies -724.261920 Eh
Sum of electronic and thermal Enthalpies -724.260976 Eh
Sum of electronic and thermal Free Energies -724.306666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6455 -0.0001 -0.6422 1.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8528 -55.3886 -61.6599 0.0171 -6.2932 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License