GENERAL INFO

Title: 000190255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 O 1 S 2
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: -1423.81433035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1177 -2.3831 -0.7837 3.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1042 -140.6749 -118.3271 -1.7082 -1.2538 -10.4078

JOB |

Energies

Energy Value Units
SCF Done: -1423.81442650 Eh
Zero-point correction 0.206998 Eh
Thermal correction to Energy 0.224336 Eh
Thermal correction to Enthalpy 0.225280 Eh
Thermal correction to Gibbs Free Energy 0.155480 Eh
Sum of electronic and zero-point Energies -1423.607428 Eh
Sum of electronic and thermal Energies -1423.590091 Eh
Sum of electronic and thermal Enthalpies -1423.589147 Eh
Sum of electronic and thermal Free Energies -1423.658946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0431 -3.1138 -0.0128 3.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5183 -140.8918 -114.2057 11.2995 -0.2640 -0.1494

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