GENERAL INFO

Title: 000260853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17BrN2O3S
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: -1212.78026690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8156 3.4491 -0.3062 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4953 -140.5214 -127.0217 5.7223 1.1064 -2.1977

JOB |

Energies

Energy Value Units
SCF Done: -1212.78027725 Eh
Zero-point correction 0.274413 Eh
Thermal correction to Energy 0.296556 Eh
Thermal correction to Enthalpy 0.297500 Eh
Thermal correction to Gibbs Free Energy 0.218386 Eh
Sum of electronic and zero-point Energies -1212.505864 Eh
Sum of electronic and thermal Energies -1212.483722 Eh
Sum of electronic and thermal Enthalpies -1212.482778 Eh
Sum of electronic and thermal Free Energies -1212.561891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0279 -4.1620 0.2488 5.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3017 -143.7515 -126.9810 1.9709 -0.4210 -2.1413

Report data Creative Commons License
This HTML file Creative Commons License