GENERAL INFO

Title: 000202688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 2 O 1 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: -905.703719948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9815 -0.6291 1.1600 5.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5923 -87.5991 -94.2272 4.8003 2.0743 -5.6763

JOB |

Energies

Energy Value Units
SCF Done: -905.703728631 Eh
Zero-point correction 0.160515 Eh
Thermal correction to Energy 0.173937 Eh
Thermal correction to Enthalpy 0.174882 Eh
Thermal correction to Gibbs Free Energy 0.116722 Eh
Sum of electronic and zero-point Energies -905.543214 Eh
Sum of electronic and thermal Energies -905.529791 Eh
Sum of electronic and thermal Enthalpies -905.528847 Eh
Sum of electronic and thermal Free Energies -905.587007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7987 -1.4568 -1.1841 5.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3160 -86.7152 -94.9428 2.6095 5.2626 4.7307

Report data Creative Commons License
This HTML file Creative Commons License