GENERAL INFO

Title: 000124578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 2 N 4 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: -1488.31136736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5660 1.5180 -1.9058 4.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9517 -174.6503 -174.0454 2.1515 -16.0299 1.7703

JOB |

Energies

Energy Value Units
SCF Done: -1488.31135260 Eh
Zero-point correction 0.316463 Eh
Thermal correction to Energy 0.345591 Eh
Thermal correction to Enthalpy 0.346535 Eh
Thermal correction to Gibbs Free Energy 0.250120 Eh
Sum of electronic and zero-point Energies -1487.994889 Eh
Sum of electronic and thermal Energies -1487.965761 Eh
Sum of electronic and thermal Enthalpies -1487.964817 Eh
Sum of electronic and thermal Free Energies -1488.061233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6211 -0.0971 2.3511 4.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1743 -173.7642 -174.5730 6.5021 16.3769 1.1111

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