GENERAL INFO

Title: 000184887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 3 O 2 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: -1267.98805175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8243 -1.1528 3.1376 5.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5983 -115.2186 -139.6868 10.9180 5.9927 7.3601

JOB |

Energies

Energy Value Units
SCF Done: -1267.98811566 Eh
Zero-point correction 0.285111 Eh
Thermal correction to Energy 0.304104 Eh
Thermal correction to Enthalpy 0.305048 Eh
Thermal correction to Gibbs Free Energy 0.237552 Eh
Sum of electronic and zero-point Energies -1267.703005 Eh
Sum of electronic and thermal Energies -1267.684012 Eh
Sum of electronic and thermal Enthalpies -1267.683068 Eh
Sum of electronic and thermal Free Energies -1267.750564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9608 0.9108 3.0018 5.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9871 -114.5989 -137.5056 3.2053 -8.2405 -9.1215

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