GENERAL INFO

Title: 000000457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.062165400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8317 4.1457 0.0531 7.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8705 -34.2307 -58.8792 7.6628 0.0225 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -456.062150422 Eh
Zero-point correction 0.153771 Eh
Thermal correction to Energy 0.161536 Eh
Thermal correction to Enthalpy 0.162480 Eh
Thermal correction to Gibbs Free Energy 0.121310 Eh
Sum of electronic and zero-point Energies -455.908379 Eh
Sum of electronic and thermal Energies -455.900615 Eh
Sum of electronic and thermal Enthalpies -455.899671 Eh
Sum of electronic and thermal Free Energies -455.940841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8435 -3.5616 0.0633 7.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5083 -34.4970 -58.8790 8.3494 -0.0036 -0.0230

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