GENERAL INFO

Title: 000211391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrN3S
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: -961.946224762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4213 0.7048 1.0006 7.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9358 -102.5819 -98.8018 -6.2455 -6.6509 10.4311

JOB |

Energies

Energy Value Units
SCF Done: -961.946202783 Eh
Zero-point correction 0.183853 Eh
Thermal correction to Energy 0.198657 Eh
Thermal correction to Enthalpy 0.199601 Eh
Thermal correction to Gibbs Free Energy 0.139450 Eh
Sum of electronic and zero-point Energies -961.762350 Eh
Sum of electronic and thermal Energies -961.747546 Eh
Sum of electronic and thermal Enthalpies -961.746601 Eh
Sum of electronic and thermal Free Energies -961.806753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2718 -1.9176 0.0456 7.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4250 -88.4166 -111.2676 -11.4291 -0.5997 -0.3806

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