GENERAL INFO

Title: 000236859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7BrN2OS
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: -1132.87481407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7206 0.6123 0.0000 0.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7375 -125.9276 -129.7165 0.1627 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1132.87489799 Eh
Zero-point correction 0.175648 Eh
Thermal correction to Energy 0.190047 Eh
Thermal correction to Enthalpy 0.190991 Eh
Thermal correction to Gibbs Free Energy 0.133725 Eh
Sum of electronic and zero-point Energies -1132.699250 Eh
Sum of electronic and thermal Energies -1132.684851 Eh
Sum of electronic and thermal Enthalpies -1132.683907 Eh
Sum of electronic and thermal Free Energies -1132.741173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7744 -0.5420 0.0000 0.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3929 -125.6049 -129.7189 -2.6621 0.0007 0.0000

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