GENERAL INFO

Title: 000219553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128802
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: -1284.15258710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.4532 0.0280 0.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9551 -128.5703 -126.7152 0.4045 5.6329 -0.1044

JOB |

Energies

Energy Value Units
SCF Done: -1284.15254695 Eh
Zero-point correction 0.159638 Eh
Thermal correction to Energy 0.175557 Eh
Thermal correction to Enthalpy 0.176501 Eh
Thermal correction to Gibbs Free Energy 0.109889 Eh
Sum of electronic and zero-point Energies -1283.992909 Eh
Sum of electronic and thermal Energies -1283.976990 Eh
Sum of electronic and thermal Enthalpies -1283.976046 Eh
Sum of electronic and thermal Free Energies -1284.042658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.4541 -0.0007 0.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2528 -129.0258 -127.4414 0.1050 5.5573 -0.1027

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