GENERAL INFO

Title: 000189928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 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: -792.861998098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4547 3.7564 -2.6044 5.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2511 -86.8901 -97.8616 -1.2369 -10.2150 2.8016

JOB |

Energies

Energy Value Units
SCF Done: -792.861991465 Eh
Zero-point correction 0.208656 Eh
Thermal correction to Energy 0.223482 Eh
Thermal correction to Enthalpy 0.224427 Eh
Thermal correction to Gibbs Free Energy 0.166446 Eh
Sum of electronic and zero-point Energies -792.653336 Eh
Sum of electronic and thermal Energies -792.638509 Eh
Sum of electronic and thermal Enthalpies -792.637565 Eh
Sum of electronic and thermal Free Energies -792.695546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8343 1.6785 2.5767 5.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1211 -88.5829 -90.6377 4.9093 -12.5554 2.1466

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