GENERAL INFO

Title: 000296526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrN3O3S
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: -1107.52676932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9291 -2.6324 -0.0711 5.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8744 -105.4494 -107.6565 -15.2817 -0.8361 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -1107.52674599 Eh
Zero-point correction 0.114255 Eh
Thermal correction to Energy 0.128652 Eh
Thermal correction to Enthalpy 0.129596 Eh
Thermal correction to Gibbs Free Energy 0.068976 Eh
Sum of electronic and zero-point Energies -1107.412491 Eh
Sum of electronic and thermal Energies -1107.398094 Eh
Sum of electronic and thermal Enthalpies -1107.397150 Eh
Sum of electronic and thermal Free Energies -1107.457770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9933 -2.5092 0.0061 5.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8090 -105.0607 -107.6611 -18.7498 0.0031 0.0013

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