GENERAL INFO

Title: 000135313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 4
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: -699.570336465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 -2.0482 2.1148 3.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1711 -63.6693 -78.8559 12.0910 -8.8070 5.9434

JOB |

Energies

Energy Value Units
SCF Done: -699.570356986 Eh
Zero-point correction 0.184266 Eh
Thermal correction to Energy 0.198960 Eh
Thermal correction to Enthalpy 0.199904 Eh
Thermal correction to Gibbs Free Energy 0.139522 Eh
Sum of electronic and zero-point Energies -699.386091 Eh
Sum of electronic and thermal Energies -699.371397 Eh
Sum of electronic and thermal Enthalpies -699.370453 Eh
Sum of electronic and thermal Free Energies -699.430835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1711 -2.0511 -1.9078 3.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2257 -65.7033 -79.0314 -12.0480 -7.2585 -7.7606

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