GENERAL INFO

Title: 000082987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 N 6 O 6 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: -3264.00900233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2032 -3.3795 2.3533 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2951 -248.4410 -241.7161 -22.1292 -13.4164 0.6714

JOB |

Energies

Energy Value Units
SCF Done: -3264.00902200 Eh
Zero-point correction 0.319886 Eh
Thermal correction to Energy 0.354921 Eh
Thermal correction to Enthalpy 0.355865 Eh
Thermal correction to Gibbs Free Energy 0.247795 Eh
Sum of electronic and zero-point Energies -3263.689136 Eh
Sum of electronic and thermal Energies -3263.654101 Eh
Sum of electronic and thermal Enthalpies -3263.653157 Eh
Sum of electronic and thermal Free Energies -3263.761227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 -3.3097 2.4945 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3488 -248.4886 -241.6847 -21.9639 -12.8447 0.8125

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