GENERAL INFO

Title: 000123913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -738.838947253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 3.7352 -5.2951 6.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5137 -91.3961 -82.6712 -5.7908 -10.1797 -3.5319

JOB |

Energies

Energy Value Units
SCF Done: -738.838966862 Eh
Zero-point correction 0.213510 Eh
Thermal correction to Energy 0.229630 Eh
Thermal correction to Enthalpy 0.230574 Eh
Thermal correction to Gibbs Free Energy 0.166667 Eh
Sum of electronic and zero-point Energies -738.625457 Eh
Sum of electronic and thermal Energies -738.609337 Eh
Sum of electronic and thermal Enthalpies -738.608392 Eh
Sum of electronic and thermal Free Energies -738.672300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 3.8843 -5.0441 6.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6604 -90.5530 -84.7732 -5.2991 -10.0225 -3.7395

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