GENERAL INFO

Title: 000148449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 F 3 N 3 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: -1141.86358551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4102 3.9869 0.8921 6.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6244 -104.1351 -96.1964 -2.2373 0.6220 -3.5307

JOB |

Energies

Energy Value Units
SCF Done: -1141.86357368 Eh
Zero-point correction 0.087585 Eh
Thermal correction to Energy 0.101602 Eh
Thermal correction to Enthalpy 0.102546 Eh
Thermal correction to Gibbs Free Energy 0.040872 Eh
Sum of electronic and zero-point Energies -1141.775989 Eh
Sum of electronic and thermal Energies -1141.761972 Eh
Sum of electronic and thermal Enthalpies -1141.761028 Eh
Sum of electronic and thermal Free Energies -1141.822702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0409 -3.2723 -0.1502 6.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3937 -108.6187 -95.0961 -4.8049 -0.6407 -0.0737

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