GENERAL INFO

Title: 000284164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O6S2
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: -2205.05075862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7736 2.3124 -4.8143 5.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4871 -206.5755 -200.5488 -21.7603 -19.2996 -5.3096

JOB |

Energies

Energy Value Units
SCF Done: -2205.05076878 Eh
Zero-point correction 0.375985 Eh
Thermal correction to Energy 0.407430 Eh
Thermal correction to Enthalpy 0.408374 Eh
Thermal correction to Gibbs Free Energy 0.308724 Eh
Sum of electronic and zero-point Energies -2204.674784 Eh
Sum of electronic and thermal Energies -2204.643339 Eh
Sum of electronic and thermal Enthalpies -2204.642395 Eh
Sum of electronic and thermal Free Energies -2204.742045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7703 -3.4327 -4.0921 5.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7223 -203.0060 -201.9645 -17.4433 23.5187 6.5807

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