GENERAL INFO

Title: 000191823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 8 S 1
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: -2100.36721861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8455 2.1219 3.3805 7.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6115 -219.1840 -213.0895 2.7892 19.4407 10.6937

JOB |

Energies

Energy Value Units
SCF Done: -2100.36715947 Eh
Zero-point correction 0.399091 Eh
Thermal correction to Energy 0.432408 Eh
Thermal correction to Enthalpy 0.433352 Eh
Thermal correction to Gibbs Free Energy 0.326659 Eh
Sum of electronic and zero-point Energies -2099.968069 Eh
Sum of electronic and thermal Energies -2099.934752 Eh
Sum of electronic and thermal Enthalpies -2099.933807 Eh
Sum of electronic and thermal Free Energies -2100.040501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9788 2.4600 -2.8327 7.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1252 -219.8390 -210.7161 -2.7642 22.2837 -9.5630

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