GENERAL INFO

Title: 000266330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2HBrN2S
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: -597.373787223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7930 -2.6582 0.0038 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7027 -50.3065 -51.5268 0.4896 -0.0155 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -597.373780274 Eh
Zero-point correction 0.030770 Eh
Thermal correction to Energy 0.036365 Eh
Thermal correction to Enthalpy 0.037310 Eh
Thermal correction to Gibbs Free Energy -0.000300 Eh
Sum of electronic and zero-point Energies -597.343010 Eh
Sum of electronic and thermal Energies -597.337415 Eh
Sum of electronic and thermal Enthalpies -597.336471 Eh
Sum of electronic and thermal Free Energies -597.374080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5289 -2.7228 -0.0014 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3427 -51.4527 -51.5269 -2.5229 -0.0159 -0.0105

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