GENERAL INFO

Title: 000280481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O4
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: -738.809189776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 3.1935 -2.6894 4.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4542 -92.7111 -81.9864 12.4366 1.7430 1.1993

JOB |

Energies

Energy Value Units
SCF Done: -738.809176480 Eh
Zero-point correction 0.212535 Eh
Thermal correction to Energy 0.229065 Eh
Thermal correction to Enthalpy 0.230009 Eh
Thermal correction to Gibbs Free Energy 0.164263 Eh
Sum of electronic and zero-point Energies -738.596641 Eh
Sum of electronic and thermal Energies -738.580111 Eh
Sum of electronic and thermal Enthalpies -738.579167 Eh
Sum of electronic and thermal Free Energies -738.644913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5082 -3.3700 -2.4439 4.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6982 -93.1635 -81.3388 11.4068 -2.6264 0.1838

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