GENERAL INFO

Title: 000257561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161751
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: -1079.07241727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1269 0.5948 5.1382 8.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7343 -122.2246 -114.5862 12.4748 -11.6129 -4.4544

JOB |

Energies

Energy Value Units
SCF Done: -1079.07236586 Eh
Zero-point correction 0.205115 Eh
Thermal correction to Energy 0.222965 Eh
Thermal correction to Enthalpy 0.223909 Eh
Thermal correction to Gibbs Free Energy 0.151634 Eh
Sum of electronic and zero-point Energies -1078.867251 Eh
Sum of electronic and thermal Energies -1078.849401 Eh
Sum of electronic and thermal Enthalpies -1078.848457 Eh
Sum of electronic and thermal Free Energies -1078.920732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7272 -3.0037 -4.7406 8.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3565 -127.5485 -112.9116 -3.3956 20.6395 -0.3575

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