GENERAL INFO

Title: 000040831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 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: -2126.42027055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3007 -11.7957 0.0804 11.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4627 -189.2189 -192.0185 -1.0554 -0.5673 -2.4825

JOB |

Energies

Energy Value Units
SCF Done: -2126.42033784 Eh
Zero-point correction 0.318849 Eh
Thermal correction to Energy 0.347041 Eh
Thermal correction to Enthalpy 0.347986 Eh
Thermal correction to Gibbs Free Energy 0.256686 Eh
Sum of electronic and zero-point Energies -2126.101489 Eh
Sum of electronic and thermal Energies -2126.073296 Eh
Sum of electronic and thermal Enthalpies -2126.072352 Eh
Sum of electronic and thermal Free Energies -2126.163652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 11.4827 -2.6766 11.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5050 -189.0752 -191.1445 1.2916 0.3446 -2.2652

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