GENERAL INFO

Title: 000066037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 S 1
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: -681.918526755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3681 1.2074 0.3279 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2510 -63.2325 -74.3031 -6.6885 -1.2334 1.5681

JOB |

Energies

Energy Value Units
SCF Done: -681.918513008 Eh
Zero-point correction 0.116981 Eh
Thermal correction to Energy 0.126247 Eh
Thermal correction to Enthalpy 0.127192 Eh
Thermal correction to Gibbs Free Energy 0.080730 Eh
Sum of electronic and zero-point Energies -681.801532 Eh
Sum of electronic and thermal Energies -681.792266 Eh
Sum of electronic and thermal Enthalpies -681.791321 Eh
Sum of electronic and thermal Free Energies -681.837783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2961 -1.3783 0.0074 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6124 -62.1363 -74.5680 7.4387 -0.0267 0.0123

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