GENERAL INFO

Title: 000289836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN2O2S
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: -1018.73490533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4755 1.5998 -2.6347 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6528 -109.4351 -105.4562 2.4111 -4.1122 -13.5970

JOB |

Energies

Energy Value Units
SCF Done: -1018.73496542 Eh
Zero-point correction 0.167320 Eh
Thermal correction to Energy 0.182126 Eh
Thermal correction to Enthalpy 0.183071 Eh
Thermal correction to Gibbs Free Energy 0.123990 Eh
Sum of electronic and zero-point Energies -1018.567645 Eh
Sum of electronic and thermal Energies -1018.552839 Eh
Sum of electronic and thermal Enthalpies -1018.551895 Eh
Sum of electronic and thermal Free Energies -1018.610975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1739 0.7658 3.1166 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0457 -111.6377 -103.2438 -6.6352 1.4089 11.5321

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