GENERAL INFO

Title: 000244937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrN5O2S
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: -1182.40867317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 -2.1467 0.2698 2.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3545 -114.2419 -122.3382 3.4099 -0.8308 -1.1351

JOB |

Energies

Energy Value Units
SCF Done: -1182.40864522 Eh
Zero-point correction 0.175518 Eh
Thermal correction to Energy 0.192264 Eh
Thermal correction to Enthalpy 0.193208 Eh
Thermal correction to Gibbs Free Energy 0.128792 Eh
Sum of electronic and zero-point Energies -1182.233127 Eh
Sum of electronic and thermal Energies -1182.216381 Eh
Sum of electronic and thermal Enthalpies -1182.215437 Eh
Sum of electronic and thermal Free Energies -1182.279854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8990 1.9968 -0.0229 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0442 -117.2017 -122.4888 -13.4323 0.0382 -0.0077

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