GENERAL INFO

Title: 000146270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 1
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: -471.644413521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7874 -0.5895 -0.0007 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2229 -54.7540 -59.4385 -7.6793 -0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -471.644401062 Eh
Zero-point correction 0.126982 Eh
Thermal correction to Energy 0.135952 Eh
Thermal correction to Enthalpy 0.136896 Eh
Thermal correction to Gibbs Free Energy 0.092295 Eh
Sum of electronic and zero-point Energies -471.517419 Eh
Sum of electronic and thermal Energies -471.508449 Eh
Sum of electronic and thermal Enthalpies -471.507505 Eh
Sum of electronic and thermal Free Energies -471.552106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7589 0.7509 -0.0007 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9253 -55.4706 -59.4384 -7.9486 0.0012 0.0009

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