GENERAL INFO

Title: 000228436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O3
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: -663.651056685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0910 6.3394 -1.7704 6.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8429 -77.0409 -83.4968 16.6724 2.9078 0.7015

JOB |

Energies

Energy Value Units
SCF Done: -663.651064479 Eh
Zero-point correction 0.206358 Eh
Thermal correction to Energy 0.221737 Eh
Thermal correction to Enthalpy 0.222682 Eh
Thermal correction to Gibbs Free Energy 0.161459 Eh
Sum of electronic and zero-point Energies -663.444706 Eh
Sum of electronic and thermal Energies -663.429327 Eh
Sum of electronic and thermal Enthalpies -663.428383 Eh
Sum of electronic and thermal Free Energies -663.489605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1416 5.3783 -3.7791 6.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2340 -77.2200 -84.3749 17.0759 -1.8357 -0.0404

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