GENERAL INFO

Title: 000187222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 8 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: -1891.44151542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6832 12.2057 -1.3066 14.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1112 -197.1883 -189.0279 13.0182 -18.4503 30.3492

JOB |

Energies

Energy Value Units
SCF Done: -1891.44147661 Eh
Zero-point correction 0.336171 Eh
Thermal correction to Energy 0.364765 Eh
Thermal correction to Enthalpy 0.365710 Eh
Thermal correction to Gibbs Free Energy 0.275831 Eh
Sum of electronic and zero-point Energies -1891.105305 Eh
Sum of electronic and thermal Energies -1891.076711 Eh
Sum of electronic and thermal Enthalpies -1891.075767 Eh
Sum of electronic and thermal Free Energies -1891.165645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7398 11.9299 2.7347 14.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8094 -216.6371 -175.2873 16.9904 -14.3932 23.3431

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