GENERAL INFO

Title: 000011955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -455.668619028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 -2.1105 0.3981 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6574 -57.0076 -60.6584 -1.8125 -0.6039 3.0920

JOB |

Energies

Energy Value Units
SCF Done: -455.668612620 Eh
Zero-point correction 0.141428 Eh
Thermal correction to Energy 0.150633 Eh
Thermal correction to Enthalpy 0.151578 Eh
Thermal correction to Gibbs Free Energy 0.106637 Eh
Sum of electronic and zero-point Energies -455.527185 Eh
Sum of electronic and thermal Energies -455.517979 Eh
Sum of electronic and thermal Enthalpies -455.517035 Eh
Sum of electronic and thermal Free Energies -455.561976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6535 -2.1827 -0.5388 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0601 -57.4464 -60.9144 1.3425 -0.9683 -3.1432

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