GENERAL INFO

Title: 000179823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 3 N 2 O 1 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: -893.154461862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7345 -0.7216 0.4971 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9691 -115.8158 -120.1282 2.2839 -4.7896 -4.3424

JOB |

Energies

Energy Value Units
SCF Done: -893.154420886 Eh
Zero-point correction 0.131091 Eh
Thermal correction to Energy 0.147603 Eh
Thermal correction to Enthalpy 0.148547 Eh
Thermal correction to Gibbs Free Energy 0.082249 Eh
Sum of electronic and zero-point Energies -893.023330 Eh
Sum of electronic and thermal Energies -893.006818 Eh
Sum of electronic and thermal Enthalpies -893.005874 Eh
Sum of electronic and thermal Free Energies -893.072172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3215 -2.1655 -0.7968 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1247 -116.3198 -121.4152 1.5646 -1.8793 3.0592

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