GENERAL INFO

Title: 000027726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 2 O 3 S 1
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: -1172.52176006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2362 -1.0305 -2.6718 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5512 -77.0139 -122.2352 -8.9224 -4.6915 -6.4769

JOB |

Energies

Energy Value Units
SCF Done: -1172.52175713 Eh
Zero-point correction 0.226888 Eh
Thermal correction to Energy 0.247020 Eh
Thermal correction to Enthalpy 0.247965 Eh
Thermal correction to Gibbs Free Energy 0.173033 Eh
Sum of electronic and zero-point Energies -1172.294869 Eh
Sum of electronic and thermal Energies -1172.274737 Eh
Sum of electronic and thermal Enthalpies -1172.273793 Eh
Sum of electronic and thermal Free Energies -1172.348724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4805 0.4946 -2.6082 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4551 -101.8152 -122.7618 -25.8812 -1.4722 -8.2146

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