GENERAL INFO

Title: 000294791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO3S
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: -1155.11833362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5985 5.1325 -4.9449 8.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5416 -117.8247 -125.9813 -3.7094 -7.2269 5.0080

JOB |

Energies

Energy Value Units
SCF Done: -1155.11841664 Eh
Zero-point correction 0.214791 Eh
Thermal correction to Energy 0.233316 Eh
Thermal correction to Enthalpy 0.234261 Eh
Thermal correction to Gibbs Free Energy 0.166357 Eh
Sum of electronic and zero-point Energies -1154.903626 Eh
Sum of electronic and thermal Energies -1154.885100 Eh
Sum of electronic and thermal Enthalpies -1154.884156 Eh
Sum of electronic and thermal Free Energies -1154.952060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2130 0.6646 4.4135 8.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2798 -121.2670 -124.3481 -2.6165 6.4399 -1.4465

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