GENERAL INFO

Title: 000260050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrN2O2S
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: -1134.26638822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1172 2.8397 0.3542 5.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3661 -113.3062 -125.3594 11.0532 -0.5249 0.5216

JOB |

Energies

Energy Value Units
SCF Done: -1134.26645670 Eh
Zero-point correction 0.208800 Eh
Thermal correction to Energy 0.226447 Eh
Thermal correction to Enthalpy 0.227391 Eh
Thermal correction to Gibbs Free Energy 0.158744 Eh
Sum of electronic and zero-point Energies -1134.057656 Eh
Sum of electronic and thermal Energies -1134.040010 Eh
Sum of electronic and thermal Enthalpies -1134.039065 Eh
Sum of electronic and thermal Free Energies -1134.107713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5813 2.0167 0.3024 5.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0285 -108.5756 -125.4243 -10.2196 -0.2433 0.6882

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