GENERAL INFO

Title: 000196877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 2 O 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: -894.474118372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4703 0.0120 -4.4815 7.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3299 -53.7369 -77.9119 0.0562 -9.3038 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -894.474113744 Eh
Zero-point correction 0.201518 Eh
Thermal correction to Energy 0.214977 Eh
Thermal correction to Enthalpy 0.215921 Eh
Thermal correction to Gibbs Free Energy 0.159104 Eh
Sum of electronic and zero-point Energies -894.272595 Eh
Sum of electronic and thermal Energies -894.259137 Eh
Sum of electronic and thermal Enthalpies -894.258193 Eh
Sum of electronic and thermal Free Energies -894.315010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9885 0.0144 4.6762 7.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4666 -53.7370 -77.1676 -0.0420 -8.9883 -0.0232

Report data Creative Commons License
This HTML file Creative Commons License