GENERAL INFO

Title: 000196038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 6 O 6 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: -2028.35366833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5604 2.9431 -2.6756 6.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1917 -229.1802 -216.1788 -0.5676 -20.3656 -7.7804

JOB |

Energies

Energy Value Units
SCF Done: -2028.35356488 Eh
Zero-point correction 0.446582 Eh
Thermal correction to Energy 0.479351 Eh
Thermal correction to Enthalpy 0.480296 Eh
Thermal correction to Gibbs Free Energy 0.378291 Eh
Sum of electronic and zero-point Energies -2027.906983 Eh
Sum of electronic and thermal Energies -2027.874213 Eh
Sum of electronic and thermal Enthalpies -2027.873269 Eh
Sum of electronic and thermal Free Energies -2027.975274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4654 4.1064 0.0675 6.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9880 -211.0482 -228.2242 -16.2841 -20.1260 7.2831

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