GENERAL INFO

Title: 000099366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Br 1 N 1 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: -969.432154192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3507 -4.1932 -1.8113 5.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5886 -108.6101 -107.0576 -6.7770 -4.2930 -0.1915

JOB |

Energies

Energy Value Units
SCF Done: -969.432041703 Eh
Zero-point correction 0.264419 Eh
Thermal correction to Energy 0.280393 Eh
Thermal correction to Enthalpy 0.281338 Eh
Thermal correction to Gibbs Free Energy 0.217744 Eh
Sum of electronic and zero-point Energies -969.167622 Eh
Sum of electronic and thermal Energies -969.151648 Eh
Sum of electronic and thermal Enthalpies -969.150704 Eh
Sum of electronic and thermal Free Energies -969.214297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3570 4.4525 -0.9963 5.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1279 -108.8995 -106.8430 -1.9792 1.2664 -0.5753

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