GENERAL INFO

Title: 000096798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63986
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: -738.838353503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1368 -2.1248 0.8652 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6906 -86.6798 -94.2848 5.8360 -4.2619 2.6824

JOB |

Energies

Energy Value Units
SCF Done: -738.838330270 Eh
Zero-point correction 0.212726 Eh
Thermal correction to Energy 0.228728 Eh
Thermal correction to Enthalpy 0.229672 Eh
Thermal correction to Gibbs Free Energy 0.166198 Eh
Sum of electronic and zero-point Energies -738.625605 Eh
Sum of electronic and thermal Energies -738.609602 Eh
Sum of electronic and thermal Enthalpies -738.608658 Eh
Sum of electronic and thermal Free Energies -738.672132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3164 -1.4516 1.2794 4.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8611 -93.9338 -85.6961 -8.0715 5.2598 -1.9468

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