GENERAL INFO

Title: 000276462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO3S
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: -1079.05225834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7082 -5.8791 0.3996 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8889 -123.1375 -113.7181 2.1764 0.6908 0.5932

JOB |

Energies

Energy Value Units
SCF Done: -1079.05224474 Eh
Zero-point correction 0.203149 Eh
Thermal correction to Energy 0.220208 Eh
Thermal correction to Enthalpy 0.221152 Eh
Thermal correction to Gibbs Free Energy 0.154992 Eh
Sum of electronic and zero-point Energies -1078.849096 Eh
Sum of electronic and thermal Energies -1078.832037 Eh
Sum of electronic and thermal Enthalpies -1078.831092 Eh
Sum of electronic and thermal Free Energies -1078.897253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 -5.3770 -2.0128 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5482 -120.0910 -113.8700 5.6536 6.0734 -3.0689

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