GENERAL INFO

Title: 000197004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 6 S 2
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: -2201.43128687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5402 -0.2230 -0.3545 0.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3436 -193.4260 -197.9150 -39.3263 15.8084 6.1216

JOB |

Energies

Energy Value Units
SCF Done: -2201.43120739 Eh
Zero-point correction 0.390554 Eh
Thermal correction to Energy 0.421869 Eh
Thermal correction to Enthalpy 0.422813 Eh
Thermal correction to Gibbs Free Energy 0.325218 Eh
Sum of electronic and zero-point Energies -2201.040653 Eh
Sum of electronic and thermal Energies -2201.009339 Eh
Sum of electronic and thermal Enthalpies -2201.008394 Eh
Sum of electronic and thermal Free Energies -2201.105989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5775 -0.1425 0.3363 0.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9004 -206.1909 -197.4042 45.7496 14.3885 -7.3696

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