GENERAL INFO

Title: 000002271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 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: -1897.21188298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0778 -0.0488 1.5290 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7628 -187.1970 -204.3973 10.0533 4.2991 2.2324

JOB |

Energies

Energy Value Units
SCF Done: -1897.21181629 Eh
Zero-point correction 0.421041 Eh
Thermal correction to Energy 0.452106 Eh
Thermal correction to Enthalpy 0.453050 Eh
Thermal correction to Gibbs Free Energy 0.353488 Eh
Sum of electronic and zero-point Energies -1896.790775 Eh
Sum of electronic and thermal Energies -1896.759711 Eh
Sum of electronic and thermal Enthalpies -1896.758767 Eh
Sum of electronic and thermal Free Energies -1896.858328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0934 -0.1877 -1.5166 1.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0165 -186.6326 -204.8715 -11.8010 -1.8627 -0.7882

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