GENERAL INFO

Title: 000213498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrN3O4S
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: -1337.26303121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8488 11.1799 -0.4849 13.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7820 -134.1129 -139.3472 -5.5770 3.1837 0.7740

JOB |

Energies

Energy Value Units
SCF Done: -1337.26302057 Eh
Zero-point correction 0.184518 Eh
Thermal correction to Energy 0.204219 Eh
Thermal correction to Enthalpy 0.205163 Eh
Thermal correction to Gibbs Free Energy 0.130934 Eh
Sum of electronic and zero-point Energies -1337.078503 Eh
Sum of electronic and thermal Energies -1337.058802 Eh
Sum of electronic and thermal Enthalpies -1337.057857 Eh
Sum of electronic and thermal Free Energies -1337.132086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9190 11.1455 -0.2007 13.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8579 -126.6917 -139.3285 -4.1690 2.8153 0.5145

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