GENERAL INFO

Title: 000032460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 6 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: -3986.99017034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 1.4619 0.5187 1.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.1796 -199.5316 -184.3289 5.6076 2.2754 -3.7394

JOB |

Energies

Energy Value Units
SCF Done: -3986.99015382 Eh
Zero-point correction 0.168520 Eh
Thermal correction to Energy 0.193733 Eh
Thermal correction to Enthalpy 0.194677 Eh
Thermal correction to Gibbs Free Energy 0.104536 Eh
Sum of electronic and zero-point Energies -3986.821634 Eh
Sum of electronic and thermal Energies -3986.796421 Eh
Sum of electronic and thermal Enthalpies -3986.795477 Eh
Sum of electronic and thermal Free Energies -3986.885618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1361 1.5547 -0.1736 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2548 -200.6706 -183.4771 -8.1479 1.4131 0.0249

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