GENERAL INFO

Title: 000027728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 1 N 2 O 3 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: -1211.77890494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8018 0.5845 -2.7077 3.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5012 -91.2351 -129.0226 -21.5773 2.4573 8.7421

JOB |

Energies

Energy Value Units
SCF Done: -1211.77893686 Eh
Zero-point correction 0.254962 Eh
Thermal correction to Energy 0.276350 Eh
Thermal correction to Enthalpy 0.277294 Eh
Thermal correction to Gibbs Free Energy 0.199197 Eh
Sum of electronic and zero-point Energies -1211.523974 Eh
Sum of electronic and thermal Energies -1211.502587 Eh
Sum of electronic and thermal Enthalpies -1211.501643 Eh
Sum of electronic and thermal Free Energies -1211.579740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8453 0.5279 2.6734 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2926 -112.0981 -129.1570 26.1465 0.4204 9.5127

Report data Creative Commons License
This HTML file Creative Commons License