GENERAL INFO

Title: 000133258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 1 N 2 O 1 S 2
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: -1340.40666551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9079 -5.3054 0.0224 5.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9894 -123.4122 -111.1703 -4.9894 -4.3903 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -1340.40667215 Eh
Zero-point correction 0.141033 Eh
Thermal correction to Energy 0.155956 Eh
Thermal correction to Enthalpy 0.156901 Eh
Thermal correction to Gibbs Free Energy 0.094920 Eh
Sum of electronic and zero-point Energies -1340.265639 Eh
Sum of electronic and thermal Energies -1340.250716 Eh
Sum of electronic and thermal Enthalpies -1340.249772 Eh
Sum of electronic and thermal Free Energies -1340.311752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8947 -5.2183 0.9700 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8421 -124.7268 -111.2253 8.5147 -4.2112 -0.0441

Report data Creative Commons License
This HTML file Creative Commons License