GENERAL INFO

Title: 000238571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrN2S2
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: -1308.21618380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9921 0.0006 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1136 -116.9717 -115.9628 -0.0002 0.8007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1308.21616430 Eh
Zero-point correction 0.232583 Eh
Thermal correction to Energy 0.251064 Eh
Thermal correction to Enthalpy 0.252009 Eh
Thermal correction to Gibbs Free Energy 0.180762 Eh
Sum of electronic and zero-point Energies -1307.983581 Eh
Sum of electronic and thermal Energies -1307.965100 Eh
Sum of electronic and thermal Enthalpies -1307.964156 Eh
Sum of electronic and thermal Free Energies -1308.035402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9922 0.0001 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0891 -114.4483 -115.9873 0.0000 0.0741 0.0001

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