GENERAL INFO

Title: 000041841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 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: -1357.91141218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6663 -0.7716 -2.7908 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3731 -113.1173 -122.0059 21.5790 0.2997 2.7915

JOB |

Energies

Energy Value Units
SCF Done: -1357.91141617 Eh
Zero-point correction 0.209844 Eh
Thermal correction to Energy 0.229124 Eh
Thermal correction to Enthalpy 0.230068 Eh
Thermal correction to Gibbs Free Energy 0.160541 Eh
Sum of electronic and zero-point Energies -1357.701572 Eh
Sum of electronic and thermal Energies -1357.682292 Eh
Sum of electronic and thermal Enthalpies -1357.681348 Eh
Sum of electronic and thermal Free Energies -1357.750875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8075 2.5250 0.9760 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1669 -117.4379 -114.0770 -8.7388 15.5098 -7.0751

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