GENERAL INFO

Title: 000079825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 6 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: -2258.80765150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7284 -9.0153 -1.9831 17.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7877 -164.1529 -150.2359 18.1139 2.7108 -1.8281

JOB |

Energies

Energy Value Units
SCF Done: -2258.80765418 Eh
Zero-point correction 0.217666 Eh
Thermal correction to Energy 0.239350 Eh
Thermal correction to Enthalpy 0.240294 Eh
Thermal correction to Gibbs Free Energy 0.164521 Eh
Sum of electronic and zero-point Energies -2258.589988 Eh
Sum of electronic and thermal Energies -2258.568304 Eh
Sum of electronic and thermal Enthalpies -2258.567360 Eh
Sum of electronic and thermal Free Energies -2258.643133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7311 -9.2274 -0.0849 17.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8652 -162.0969 -149.9685 23.9035 0.1554 -0.1759

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