GENERAL INFO

Title: 000189879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 1 N 1 O 2 S 1
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: -1078.98064616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8117 -0.6799 -0.2574 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9759 -115.7377 -111.3482 4.6901 -13.7327 -2.2534

JOB |

Energies

Energy Value Units
SCF Done: -1078.98064136 Eh
Zero-point correction 0.191925 Eh
Thermal correction to Energy 0.208268 Eh
Thermal correction to Enthalpy 0.209212 Eh
Thermal correction to Gibbs Free Energy 0.143887 Eh
Sum of electronic and zero-point Energies -1078.788716 Eh
Sum of electronic and thermal Energies -1078.772374 Eh
Sum of electronic and thermal Enthalpies -1078.771430 Eh
Sum of electronic and thermal Free Energies -1078.836754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8222 -0.3460 0.5932 2.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5056 -107.1987 -116.2580 -13.6949 0.4298 0.6752

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