GENERAL INFO

Title: 000198211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 6 O 4 S 3
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: -2634.91557606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1302 4.7276 0.4077 5.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6714 -231.2676 -211.5268 -6.0429 -3.0433 -20.6471

JOB |

Energies

Energy Value Units
SCF Done: -2634.91545216 Eh
Zero-point correction 0.411443 Eh
Thermal correction to Energy 0.445309 Eh
Thermal correction to Enthalpy 0.446253 Eh
Thermal correction to Gibbs Free Energy 0.337617 Eh
Sum of electronic and zero-point Energies -2634.504010 Eh
Sum of electronic and thermal Energies -2634.470143 Eh
Sum of electronic and thermal Enthalpies -2634.469199 Eh
Sum of electronic and thermal Free Energies -2634.577835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7241 3.9231 -2.0557 5.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2015 -214.0956 -227.1572 0.7092 -1.7137 22.1414

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