GENERAL INFO

Title: 000233481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2S2
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: -1284.14436528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7597 -3.6131 1.9464 4.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8358 -121.3073 -126.5538 6.3479 8.0557 0.1757

JOB |

Energies

Energy Value Units
SCF Done: -1284.14434661 Eh
Zero-point correction 0.159566 Eh
Thermal correction to Energy 0.175438 Eh
Thermal correction to Enthalpy 0.176382 Eh
Thermal correction to Gibbs Free Energy 0.110565 Eh
Sum of electronic and zero-point Energies -1283.984781 Eh
Sum of electronic and thermal Energies -1283.968909 Eh
Sum of electronic and thermal Enthalpies -1283.967964 Eh
Sum of electronic and thermal Free Energies -1284.033782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5099 2.6289 2.5945 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5900 -117.7731 -124.7797 8.3214 -7.1881 2.6794

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