GENERAL INFO

Title: 000292760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrN4S
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: -861.381986629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3488 -3.3751 -0.1415 3.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3066 -85.4207 -87.1266 -11.9029 0.8081 -0.5468

JOB |

Energies

Energy Value Units
SCF Done: -861.381971987 Eh
Zero-point correction 0.110225 Eh
Thermal correction to Energy 0.121168 Eh
Thermal correction to Enthalpy 0.122112 Eh
Thermal correction to Gibbs Free Energy 0.071560 Eh
Sum of electronic and zero-point Energies -861.271747 Eh
Sum of electronic and thermal Energies -861.260804 Eh
Sum of electronic and thermal Enthalpies -861.259860 Eh
Sum of electronic and thermal Free Energies -861.310412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8417 -3.1365 0.0035 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5919 -94.2472 -87.1893 -11.1274 0.0059 -0.0122

Report data Creative Commons License
This HTML file Creative Commons License