GENERAL INFO

Title: 000253128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158546
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: -1079.00855511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9809 -3.1572 -0.3745 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0378 -119.7376 -105.2161 -2.4104 3.6824 -4.4032

JOB |

Energies

Energy Value Units
SCF Done: -1079.00864556 Eh
Zero-point correction 0.206790 Eh
Thermal correction to Energy 0.222658 Eh
Thermal correction to Enthalpy 0.223602 Eh
Thermal correction to Gibbs Free Energy 0.161424 Eh
Sum of electronic and zero-point Energies -1078.801856 Eh
Sum of electronic and thermal Energies -1078.785988 Eh
Sum of electronic and thermal Enthalpies -1078.785043 Eh
Sum of electronic and thermal Free Energies -1078.847221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8781 -1.9627 -2.5795 3.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4518 -114.0196 -112.2087 -0.7333 7.2051 -8.1916

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