GENERAL INFO

Title: 000212005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2OS
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: -981.837832401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2022 3.2903 -2.8325 5.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0939 -102.0185 -101.6047 -1.3046 12.5407 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -981.837844476 Eh
Zero-point correction 0.172910 Eh
Thermal correction to Energy 0.187278 Eh
Thermal correction to Enthalpy 0.188223 Eh
Thermal correction to Gibbs Free Energy 0.128813 Eh
Sum of electronic and zero-point Energies -981.664935 Eh
Sum of electronic and thermal Energies -981.650566 Eh
Sum of electronic and thermal Enthalpies -981.649622 Eh
Sum of electronic and thermal Free Energies -981.709032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7112 2.3513 3.1310 5.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1988 -101.3271 -101.6376 1.3017 14.9097 -2.2883

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