GENERAL INFO

Title: 000027508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -930.972019853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1084 0.6555 -0.0147 0.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0552 -72.7003 -88.1885 -10.1670 2.1282 -0.9126

JOB |

Energies

Energy Value Units
SCF Done: -930.972104421 Eh
Zero-point correction 0.175813 Eh
Thermal correction to Energy 0.188181 Eh
Thermal correction to Enthalpy 0.189125 Eh
Thermal correction to Gibbs Free Energy 0.137392 Eh
Sum of electronic and zero-point Energies -930.796292 Eh
Sum of electronic and thermal Energies -930.783924 Eh
Sum of electronic and thermal Enthalpies -930.782980 Eh
Sum of electronic and thermal Free Energies -930.834713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -0.6614 -0.0044 0.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4180 -71.3227 -88.3520 10.8435 0.0098 0.0114

Report data Creative Commons License
This HTML file Creative Commons License