GENERAL INFO

Title: 000056099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 2
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: -626.501621842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8005 -0.8571 -0.3588 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3869 -80.3309 -77.0888 -18.0257 -2.0211 -2.1477

JOB |

Energies

Energy Value Units
SCF Done: -626.501616642 Eh
Zero-point correction 0.208082 Eh
Thermal correction to Energy 0.222144 Eh
Thermal correction to Enthalpy 0.223088 Eh
Thermal correction to Gibbs Free Energy 0.165853 Eh
Sum of electronic and zero-point Energies -626.293535 Eh
Sum of electronic and thermal Energies -626.279473 Eh
Sum of electronic and thermal Enthalpies -626.278529 Eh
Sum of electronic and thermal Free Energies -626.335764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8305 -0.7514 0.3624 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0679 -79.9644 -78.3465 17.1518 -4.4417 3.4527

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