GENERAL INFO

Title: 000110505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 5 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: -1651.12954839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 5.8458 -1.4907 6.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3749 -165.5728 -160.6407 2.2810 -8.1078 -5.4377

JOB |

Energies

Energy Value Units
SCF Done: -1651.12950767 Eh
Zero-point correction 0.353901 Eh
Thermal correction to Energy 0.381329 Eh
Thermal correction to Enthalpy 0.382273 Eh
Thermal correction to Gibbs Free Energy 0.291838 Eh
Sum of electronic and zero-point Energies -1650.775607 Eh
Sum of electronic and thermal Energies -1650.748179 Eh
Sum of electronic and thermal Enthalpies -1650.747234 Eh
Sum of electronic and thermal Free Energies -1650.837670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2014 -5.8514 1.4875 6.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2496 -158.1807 -168.6786 10.7848 7.9490 2.9078

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