GENERAL INFO

Title: 000092420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5 O 7 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: -1779.41307029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8233 7.6314 6.1517 10.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3662 -133.5670 -171.4874 7.7246 -34.6495 -1.7013

JOB |

Energies

Energy Value Units
SCF Done: -1779.41301403 Eh
Zero-point correction 0.345311 Eh
Thermal correction to Energy 0.374559 Eh
Thermal correction to Enthalpy 0.375503 Eh
Thermal correction to Gibbs Free Energy 0.282248 Eh
Sum of electronic and zero-point Energies -1779.067703 Eh
Sum of electronic and thermal Energies -1779.038455 Eh
Sum of electronic and thermal Enthalpies -1779.037511 Eh
Sum of electronic and thermal Free Energies -1779.130766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9347 8.4134 5.4343 10.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7930 -135.9255 -164.9278 8.8994 -31.4047 -4.6050

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