GENERAL INFO

Title: 000085149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 N 2 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: -790.115743289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2746 0.3867 0.0008 4.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8082 -75.7707 -85.0876 -5.0414 -0.0052 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -790.115762292 Eh
Zero-point correction 0.106436 Eh
Thermal correction to Energy 0.116188 Eh
Thermal correction to Enthalpy 0.117132 Eh
Thermal correction to Gibbs Free Energy 0.070234 Eh
Sum of electronic and zero-point Energies -790.009326 Eh
Sum of electronic and thermal Energies -789.999574 Eh
Sum of electronic and thermal Enthalpies -789.998630 Eh
Sum of electronic and thermal Free Energies -790.045528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2576 -0.5444 0.0008 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8734 -75.6997 -85.0876 -4.6947 0.0052 -0.0015

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