GENERAL INFO

Title: 000149554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -663.333488281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6601 -0.9587 -0.4999 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0540 -86.7122 -77.4156 -2.5249 0.6742 -0.5253

JOB |

Energies

Energy Value Units
SCF Done: -663.333512837 Eh
Zero-point correction 0.191088 Eh
Thermal correction to Energy 0.204945 Eh
Thermal correction to Enthalpy 0.205889 Eh
Thermal correction to Gibbs Free Energy 0.149579 Eh
Sum of electronic and zero-point Energies -663.142425 Eh
Sum of electronic and thermal Energies -663.128568 Eh
Sum of electronic and thermal Enthalpies -663.127623 Eh
Sum of electronic and thermal Free Energies -663.183934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6580 -1.0627 0.2414 4.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3052 -86.6656 -77.4276 2.3748 0.7394 -0.8575

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