GENERAL INFO

Title: 000192187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -1569.22243587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3830 -4.9384 0.8659 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9880 -172.6432 -151.8734 40.0268 6.5918 0.6319

JOB |

Energies

Energy Value Units
SCF Done: -1569.22243605 Eh
Zero-point correction 0.248650 Eh
Thermal correction to Energy 0.270280 Eh
Thermal correction to Enthalpy 0.271225 Eh
Thermal correction to Gibbs Free Energy 0.195895 Eh
Sum of electronic and zero-point Energies -1568.973786 Eh
Sum of electronic and thermal Energies -1568.952156 Eh
Sum of electronic and thermal Enthalpies -1568.951211 Eh
Sum of electronic and thermal Free Energies -1569.026541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1819 -4.9201 -1.0223 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2262 -167.4592 -150.7000 -40.4784 4.5761 -3.1210

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