GENERAL INFO

Title: 000063811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Br 2 N 4 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: -1371.51685373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1061 -0.2234 -2.3397 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5530 -161.5247 -172.2816 -5.3342 12.7822 -6.5216

JOB |

Energies

Energy Value Units
SCF Done: -1371.51686362 Eh
Zero-point correction 0.232371 Eh
Thermal correction to Energy 0.254452 Eh
Thermal correction to Enthalpy 0.255396 Eh
Thermal correction to Gibbs Free Energy 0.177462 Eh
Sum of electronic and zero-point Energies -1371.284492 Eh
Sum of electronic and thermal Energies -1371.262411 Eh
Sum of electronic and thermal Enthalpies -1371.261467 Eh
Sum of electronic and thermal Free Energies -1371.339402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2448 0.0810 -2.1538 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9739 -160.8668 -175.5676 -6.6208 -12.6708 2.5212

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