GENERAL INFO

Title: 000268923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2S
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: -1039.57935083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5920 0.0272 1.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5118 -138.2862 -123.2331 -0.0003 -0.0012 -0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1039.57935274 Eh
Zero-point correction 0.203443 Eh
Thermal correction to Energy 0.218787 Eh
Thermal correction to Enthalpy 0.219731 Eh
Thermal correction to Gibbs Free Energy 0.156810 Eh
Sum of electronic and zero-point Energies -1039.375910 Eh
Sum of electronic and thermal Energies -1039.360566 Eh
Sum of electronic and thermal Enthalpies -1039.359621 Eh
Sum of electronic and thermal Free Energies -1039.422543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5905 0.0752 1.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5124 -137.2395 -123.2675 0.0001 -0.0028 -0.7200

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