GENERAL INFO

Title: 000227298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN4O2S
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: -1205.41382399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4684 -7.2205 0.8896 7.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5002 -130.6579 -120.6871 -23.9244 10.0004 -8.4131

JOB |

Energies

Energy Value Units
SCF Done: -1205.41374891 Eh
Zero-point correction 0.210649 Eh
Thermal correction to Energy 0.229722 Eh
Thermal correction to Enthalpy 0.230666 Eh
Thermal correction to Gibbs Free Energy 0.160655 Eh
Sum of electronic and zero-point Energies -1205.203100 Eh
Sum of electronic and thermal Energies -1205.184027 Eh
Sum of electronic and thermal Enthalpies -1205.183083 Eh
Sum of electronic and thermal Free Energies -1205.253094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8182 6.6390 -3.4119 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4771 -120.8118 -130.9800 -31.7726 10.3705 6.7818

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