GENERAL INFO

Title: 000160550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -588.474733154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3240 -0.7593 -0.0015 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8701 -83.4858 -70.7853 7.5059 -0.0037 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -588.474718220 Eh
Zero-point correction 0.206759 Eh
Thermal correction to Energy 0.218485 Eh
Thermal correction to Enthalpy 0.219429 Eh
Thermal correction to Gibbs Free Energy 0.168952 Eh
Sum of electronic and zero-point Energies -588.267959 Eh
Sum of electronic and thermal Energies -588.256233 Eh
Sum of electronic and thermal Enthalpies -588.255289 Eh
Sum of electronic and thermal Free Energies -588.305766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 -0.7468 0.0010 0.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3361 -84.0502 -70.7854 -6.5801 -0.0033 -0.0034

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