GENERAL INFO

Title: 000028563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22990
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: -702.648382544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -1.2145 -1.6728 3.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2789 -88.4883 -87.7649 0.9982 -1.5454 4.0227

JOB |

Energies

Energy Value Units
SCF Done: -702.648374327 Eh
Zero-point correction 0.223833 Eh
Thermal correction to Energy 0.237949 Eh
Thermal correction to Enthalpy 0.238893 Eh
Thermal correction to Gibbs Free Energy 0.181903 Eh
Sum of electronic and zero-point Energies -702.424541 Eh
Sum of electronic and thermal Energies -702.410425 Eh
Sum of electronic and thermal Enthalpies -702.409481 Eh
Sum of electronic and thermal Free Energies -702.466471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1788 -2.1236 0.3186 3.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6773 -84.0760 -92.1614 1.9419 0.1999 -0.7097

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