GENERAL INFO

Title: 000210696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19BrN2S2
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: -1462.83022675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5008 0.6654 -5.0377 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8949 -140.1010 -149.4074 6.3798 -4.4064 8.3844

JOB |

Energies

Energy Value Units
SCF Done: -1462.83029273 Eh
Zero-point correction 0.303110 Eh
Thermal correction to Energy 0.324054 Eh
Thermal correction to Enthalpy 0.324998 Eh
Thermal correction to Gibbs Free Energy 0.249811 Eh
Sum of electronic and zero-point Energies -1462.527183 Eh
Sum of electronic and thermal Energies -1462.506239 Eh
Sum of electronic and thermal Enthalpies -1462.505294 Eh
Sum of electronic and thermal Free Energies -1462.580481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5162 2.2239 -4.9829 5.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9641 -135.8946 -145.5225 11.7267 -9.9798 7.7299

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