GENERAL INFO

Title: 000114432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 2 N 8 O 9 S 2
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: -3559.52646732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9770 2.3989 2.1085 5.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.1667 -286.0944 -275.4013 9.6345 -2.7810 -8.2181

JOB |

Energies

Energy Value Units
SCF Done: -3559.52642977 Eh
Zero-point correction 0.313490 Eh
Thermal correction to Energy 0.351591 Eh
Thermal correction to Enthalpy 0.352535 Eh
Thermal correction to Gibbs Free Energy 0.236581 Eh
Sum of electronic and zero-point Energies -3559.212939 Eh
Sum of electronic and thermal Energies -3559.174839 Eh
Sum of electronic and thermal Enthalpies -3559.173895 Eh
Sum of electronic and thermal Free Energies -3559.289848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0334 -2.4011 1.9961 5.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6903 -287.9348 -274.5594 8.9835 3.8130 7.8036

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