GENERAL INFO

Title: 000015630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -891.718586056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 2.6435 0.0000 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4011 -71.5335 -82.0676 1.9683 -0.0029 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -891.718583658 Eh
Zero-point correction 0.147800 Eh
Thermal correction to Energy 0.158799 Eh
Thermal correction to Enthalpy 0.159743 Eh
Thermal correction to Gibbs Free Energy 0.111331 Eh
Sum of electronic and zero-point Energies -891.570784 Eh
Sum of electronic and thermal Energies -891.559785 Eh
Sum of electronic and thermal Enthalpies -891.558841 Eh
Sum of electronic and thermal Free Energies -891.607253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5122 -2.6052 0.0000 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9502 -72.5941 -82.0678 -3.1776 0.0027 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License