GENERAL INFO

Title: 000101309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1005.07274841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 5.2492 1.8599 5.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0336 -122.9142 -104.9278 -7.8627 -0.9497 -5.7915

JOB |

Energies

Energy Value Units
SCF Done: -1005.07274529 Eh
Zero-point correction 0.221782 Eh
Thermal correction to Energy 0.239111 Eh
Thermal correction to Enthalpy 0.240055 Eh
Thermal correction to Gibbs Free Energy 0.173328 Eh
Sum of electronic and zero-point Energies -1004.850964 Eh
Sum of electronic and thermal Energies -1004.833635 Eh
Sum of electronic and thermal Enthalpies -1004.832690 Eh
Sum of electronic and thermal Free Energies -1004.899417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0858 -5.1903 -1.7216 5.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7087 -121.7747 -104.6940 15.1116 3.0140 -5.3111

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