GENERAL INFO

Title: 000157009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 9 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: -2175.38059280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4008 1.0920 0.6017 4.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5009 -197.5582 -215.8176 -0.8683 -31.1425 -21.2440

JOB |

Energies

Energy Value Units
SCF Done: -2175.38057732 Eh
Zero-point correction 0.397961 Eh
Thermal correction to Energy 0.432145 Eh
Thermal correction to Enthalpy 0.433089 Eh
Thermal correction to Gibbs Free Energy 0.329942 Eh
Sum of electronic and zero-point Energies -2174.982616 Eh
Sum of electronic and thermal Energies -2174.948433 Eh
Sum of electronic and thermal Enthalpies -2174.947488 Eh
Sum of electronic and thermal Free Energies -2175.050635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9989 2.1728 -0.4508 4.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2201 -208.7960 -210.7515 -6.4982 -35.7900 -16.2183

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