GENERAL INFO

Title: 000149794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82886
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: -702.626431326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3895 -1.2774 -0.0393 2.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1309 -81.2149 -90.2951 8.1807 1.2713 1.2246

JOB |

Energies

Energy Value Units
SCF Done: -702.626440776 Eh
Zero-point correction 0.220490 Eh
Thermal correction to Energy 0.235808 Eh
Thermal correction to Enthalpy 0.236752 Eh
Thermal correction to Gibbs Free Energy 0.176447 Eh
Sum of electronic and zero-point Energies -702.405951 Eh
Sum of electronic and thermal Energies -702.390633 Eh
Sum of electronic and thermal Enthalpies -702.389689 Eh
Sum of electronic and thermal Free Energies -702.449994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3676 -1.3149 -0.0847 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2086 -81.4469 -90.4562 -8.3791 -0.4740 0.3210

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