GENERAL INFO

Title: 000063550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 2 N 4 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: -1485.96720079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3820 0.3316 0.0513 3.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1674 -186.3841 -178.8436 -7.3983 -0.6477 0.6492

JOB |

Energies

Energy Value Units
SCF Done: -1485.96720353 Eh
Zero-point correction 0.267646 Eh
Thermal correction to Energy 0.291362 Eh
Thermal correction to Enthalpy 0.292306 Eh
Thermal correction to Gibbs Free Energy 0.209459 Eh
Sum of electronic and zero-point Energies -1485.699557 Eh
Sum of electronic and thermal Energies -1485.675842 Eh
Sum of electronic and thermal Enthalpies -1485.674898 Eh
Sum of electronic and thermal Free Energies -1485.757745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1183 1.2776 -0.4376 3.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1765 -189.3659 -178.9882 -1.5041 -1.4019 2.1187

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