GENERAL INFO

Title: 000240576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrN2S2
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: -1151.20719876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0464 -3.1833 -0.0438 3.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7572 -84.4227 -90.7559 -10.1224 -0.2729 0.9063

JOB |

Energies

Energy Value Units
SCF Done: -1151.20721467 Eh
Zero-point correction 0.120732 Eh
Thermal correction to Energy 0.133413 Eh
Thermal correction to Enthalpy 0.134357 Eh
Thermal correction to Gibbs Free Energy 0.079595 Eh
Sum of electronic and zero-point Energies -1151.086483 Eh
Sum of electronic and thermal Energies -1151.073802 Eh
Sum of electronic and thermal Enthalpies -1151.072858 Eh
Sum of electronic and thermal Free Energies -1151.127620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1532 3.1466 0.0002 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6009 -85.1890 -90.7704 12.1867 0.0194 -0.0128

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