GENERAL INFO

Title: 000035303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 6 N 5 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: -3780.30251419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5436 -6.4033 2.7429 6.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8923 -160.9104 -170.4702 -9.6506 -1.7631 0.9853

JOB |

Energies

Energy Value Units
SCF Done: -3780.30246513 Eh
Zero-point correction 0.204586 Eh
Thermal correction to Energy 0.228429 Eh
Thermal correction to Enthalpy 0.229373 Eh
Thermal correction to Gibbs Free Energy 0.147441 Eh
Sum of electronic and zero-point Energies -3780.097879 Eh
Sum of electronic and thermal Energies -3780.074037 Eh
Sum of electronic and thermal Enthalpies -3780.073092 Eh
Sum of electronic and thermal Free Energies -3780.155024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5568 6.8064 0.2539 6.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3644 -159.7068 -170.3852 -15.0440 6.1910 -0.2107

Report data Creative Commons License
This HTML file Creative Commons License