GENERAL INFO

Title: 000289185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrN2OS
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: -903.302076290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2562 1.6004 0.1491 2.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8264 -82.6766 -94.4475 -9.6953 -1.0131 0.7933

JOB |

Energies

Energy Value Units
SCF Done: -903.302082847 Eh
Zero-point correction 0.116188 Eh
Thermal correction to Energy 0.127442 Eh
Thermal correction to Enthalpy 0.128386 Eh
Thermal correction to Gibbs Free Energy 0.076545 Eh
Sum of electronic and zero-point Energies -903.185895 Eh
Sum of electronic and thermal Energies -903.174641 Eh
Sum of electronic and thermal Enthalpies -903.173696 Eh
Sum of electronic and thermal Free Energies -903.225538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2749 1.5925 0.0038 2.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4320 -81.9781 -94.4947 -10.7685 -0.0368 -0.0252

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