GENERAL INFO

Title: 000029701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -702.677885112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9602 -3.7763 2.3633 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0756 -84.3259 -85.3984 -2.6688 5.9401 2.5630

JOB |

Energies

Energy Value Units
SCF Done: -702.677870334 Eh
Zero-point correction 0.222768 Eh
Thermal correction to Energy 0.237769 Eh
Thermal correction to Enthalpy 0.238714 Eh
Thermal correction to Gibbs Free Energy 0.177095 Eh
Sum of electronic and zero-point Energies -702.455102 Eh
Sum of electronic and thermal Energies -702.440101 Eh
Sum of electronic and thermal Enthalpies -702.439157 Eh
Sum of electronic and thermal Free Energies -702.500775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9210 -3.9518 -2.1116 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5120 -84.5732 -84.9820 2.3663 5.3950 -2.5466

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