GENERAL INFO

Title: 000238621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2S2
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: -1437.52342126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 1.2603 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6882 -145.7429 -151.6694 -0.7630 -0.0002 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1437.52338098 Eh
Zero-point correction 0.204605 Eh
Thermal correction to Energy 0.223350 Eh
Thermal correction to Enthalpy 0.224294 Eh
Thermal correction to Gibbs Free Energy 0.153752 Eh
Sum of electronic and zero-point Energies -1437.318776 Eh
Sum of electronic and thermal Energies -1437.300031 Eh
Sum of electronic and thermal Enthalpies -1437.299087 Eh
Sum of electronic and thermal Free Energies -1437.369629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 -1.2603 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1292 -145.3041 -151.5494 -3.5141 0.0007 0.0005

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