GENERAL INFO

Title: 000070386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 2 N 2 O 2 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: -1073.14192485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4105 -0.1329 -5.0551 6.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1722 -132.8964 -128.8444 -15.1646 -3.9552 -5.7965

JOB |

Energies

Energy Value Units
SCF Done: -1073.14197103 Eh
Zero-point correction 0.230889 Eh
Thermal correction to Energy 0.250311 Eh
Thermal correction to Enthalpy 0.251255 Eh
Thermal correction to Gibbs Free Energy 0.178128 Eh
Sum of electronic and zero-point Energies -1072.911082 Eh
Sum of electronic and thermal Energies -1072.891660 Eh
Sum of electronic and thermal Enthalpies -1072.890716 Eh
Sum of electronic and thermal Free Energies -1072.963843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -0.1339 5.3055 6.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6631 -132.2149 -128.3412 14.5987 11.0573 -7.7139

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