GENERAL INFO

Title: 000270924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrN4O2S
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: -1512.41273241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7867 0.5684 1.7599 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1712 -163.5654 -177.1166 -6.6156 5.5249 19.0913

JOB |

Energies

Energy Value Units
SCF Done: -1512.41268622 Eh
Zero-point correction 0.305997 Eh
Thermal correction to Energy 0.330076 Eh
Thermal correction to Enthalpy 0.331020 Eh
Thermal correction to Gibbs Free Energy 0.247499 Eh
Sum of electronic and zero-point Energies -1512.106689 Eh
Sum of electronic and thermal Energies -1512.082610 Eh
Sum of electronic and thermal Enthalpies -1512.081666 Eh
Sum of electronic and thermal Free Energies -1512.165188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7153 0.9962 1.6362 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5166 -157.0158 -180.7157 -8.6083 7.9322 16.5434

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