GENERAL INFO

Title: 000100592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 2 N 4 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: -1335.63954386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1317 -1.8773 0.3434 2.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9444 -143.2381 -179.3570 -14.3368 -0.0103 -0.0674

JOB |

Energies

Energy Value Units
SCF Done: -1335.63958049 Eh
Zero-point correction 0.258929 Eh
Thermal correction to Energy 0.280938 Eh
Thermal correction to Enthalpy 0.281882 Eh
Thermal correction to Gibbs Free Energy 0.202845 Eh
Sum of electronic and zero-point Energies -1335.380651 Eh
Sum of electronic and thermal Energies -1335.358643 Eh
Sum of electronic and thermal Enthalpies -1335.357699 Eh
Sum of electronic and thermal Free Energies -1335.436736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2302 -1.7694 0.2916 2.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3084 -141.7215 -179.3271 -10.9406 -0.4523 0.6936

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