GENERAL INFO

Title: 000016480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -1181.41704177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5696 0.0004 -0.0221 1.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0054 -62.9557 -74.2494 0.0046 0.1068 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1181.41704165 Eh
Zero-point correction 0.089773 Eh
Thermal correction to Energy 0.098752 Eh
Thermal correction to Enthalpy 0.099696 Eh
Thermal correction to Gibbs Free Energy 0.053327 Eh
Sum of electronic and zero-point Energies -1181.327268 Eh
Sum of electronic and thermal Energies -1181.318289 Eh
Sum of electronic and thermal Enthalpies -1181.317345 Eh
Sum of electronic and thermal Free Energies -1181.363714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5697 0.0005 0.0039 1.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8630 -62.9557 -74.2492 -0.0032 0.0083 0.0000

Report data Creative Commons License
This HTML file Creative Commons License