GENERAL INFO

Title: 000216267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O6S2
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: -2239.48211909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1970 9.4784 -1.6287 11.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8061 -235.4010 -190.9152 9.2468 -26.3610 4.1147

JOB |

Energies

Energy Value Units
SCF Done: -2239.48196191 Eh
Zero-point correction 0.397398 Eh
Thermal correction to Energy 0.431220 Eh
Thermal correction to Enthalpy 0.432164 Eh
Thermal correction to Gibbs Free Energy 0.325740 Eh
Sum of electronic and zero-point Energies -2239.084564 Eh
Sum of electronic and thermal Energies -2239.050742 Eh
Sum of electronic and thermal Enthalpies -2239.049798 Eh
Sum of electronic and thermal Free Energies -2239.156222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7265 10.2002 -2.1236 11.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4794 -226.4204 -194.4696 11.2794 -29.2949 2.5035

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