GENERAL INFO

Title: 000257001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18BrNO2S
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: -1235.80922911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0625 -4.7047 -4.9215 8.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3058 -140.6158 -144.8247 -2.4025 -4.9043 -10.1075

JOB |

Energies

Energy Value Units
SCF Done: -1235.80924597 Eh
Zero-point correction 0.301689 Eh
Thermal correction to Energy 0.323714 Eh
Thermal correction to Enthalpy 0.324658 Eh
Thermal correction to Gibbs Free Energy 0.245187 Eh
Sum of electronic and zero-point Energies -1235.507557 Eh
Sum of electronic and thermal Energies -1235.485532 Eh
Sum of electronic and thermal Enthalpies -1235.484588 Eh
Sum of electronic and thermal Free Energies -1235.564059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0672 4.0888 2.3066 8.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9868 -142.2702 -136.4897 2.5154 4.6814 -5.9416

Report data Creative Commons License
This HTML file Creative Commons License