GENERAL INFO

Title: 000289119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNS
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: -890.647426278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8401 4.3065 0.8251 5.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2333 -87.7997 -103.1839 3.6853 3.6483 -1.4660

JOB |

Energies

Energy Value Units
SCF Done: -890.647372064 Eh
Zero-point correction 0.182023 Eh
Thermal correction to Energy 0.194149 Eh
Thermal correction to Enthalpy 0.195093 Eh
Thermal correction to Gibbs Free Energy 0.142324 Eh
Sum of electronic and zero-point Energies -890.465349 Eh
Sum of electronic and thermal Energies -890.453223 Eh
Sum of electronic and thermal Enthalpies -890.452279 Eh
Sum of electronic and thermal Free Energies -890.505048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3138 3.9547 0.8220 5.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7981 -86.0027 -103.0070 9.5882 3.9370 -1.6493

Report data Creative Commons License
This HTML file Creative Commons License