GENERAL INFO

Title: 000003889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1716
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: -2175.37582888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0242 -1.2327 -1.4096 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6289 -219.3993 -221.7608 1.2387 26.3844 28.4244

JOB |

Energies

Energy Value Units
SCF Done: -2175.37577284 Eh
Zero-point correction 0.397620 Eh
Thermal correction to Energy 0.432175 Eh
Thermal correction to Enthalpy 0.433119 Eh
Thermal correction to Gibbs Free Energy 0.326111 Eh
Sum of electronic and zero-point Energies -2174.978153 Eh
Sum of electronic and thermal Energies -2174.943598 Eh
Sum of electronic and thermal Enthalpies -2174.942653 Eh
Sum of electronic and thermal Free Energies -2175.049662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9676 -0.4813 -1.9584 5.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3809 -235.8200 -208.3396 -2.2550 23.1513 26.0018

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