GENERAL INFO

Title: 000247191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrN3O2S
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: -1150.31213890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 0.5019 -0.1742 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2182 -123.1533 -125.4252 11.2291 3.6664 7.8820

JOB |

Energies

Energy Value Units
SCF Done: -1150.31209062 Eh
Zero-point correction 0.197160 Eh
Thermal correction to Energy 0.214645 Eh
Thermal correction to Enthalpy 0.215589 Eh
Thermal correction to Gibbs Free Energy 0.149104 Eh
Sum of electronic and zero-point Energies -1150.114930 Eh
Sum of electronic and thermal Energies -1150.097445 Eh
Sum of electronic and thermal Enthalpies -1150.096501 Eh
Sum of electronic and thermal Free Energies -1150.162987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3151 -0.7681 0.2805 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5775 -123.5373 -123.6871 -12.0971 -3.3322 7.4267

Report data Creative Commons License
This HTML file Creative Commons License