GENERAL INFO

Title: 000181187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 3 S 2
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: -1437.24050514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0662 0.0067 0.0008 7.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9457 -145.9565 -124.4923 0.0363 0.0069 -0.2829

JOB |

Energies

Energy Value Units
SCF Done: -1437.24058511 Eh
Zero-point correction 0.223065 Eh
Thermal correction to Energy 0.239434 Eh
Thermal correction to Enthalpy 0.240378 Eh
Thermal correction to Gibbs Free Energy 0.176885 Eh
Sum of electronic and zero-point Energies -1437.017520 Eh
Sum of electronic and thermal Energies -1437.001152 Eh
Sum of electronic and thermal Enthalpies -1437.000207 Eh
Sum of electronic and thermal Free Energies -1437.063700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0670 -0.0006 0.0050 7.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2484 -144.1264 -126.3213 0.0059 -0.0177 -5.9993

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