GENERAL INFO

Title: 000141396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 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: -874.496823166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8790 -1.1910 -0.0654 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5937 -73.8205 -78.4845 -1.8034 0.2059 -0.3054

JOB |

Energies

Energy Value Units
SCF Done: -874.496812382 Eh
Zero-point correction 0.136068 Eh
Thermal correction to Energy 0.147073 Eh
Thermal correction to Enthalpy 0.148017 Eh
Thermal correction to Gibbs Free Energy 0.097614 Eh
Sum of electronic and zero-point Energies -874.360745 Eh
Sum of electronic and thermal Energies -874.349740 Eh
Sum of electronic and thermal Enthalpies -874.348795 Eh
Sum of electronic and thermal Free Energies -874.399199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5201 -2.0191 -0.0066 4.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5676 -74.7300 -78.5073 -1.1649 0.0030 -0.0333

Report data Creative Commons License
This HTML file Creative Commons License