GENERAL INFO

Title: 000016564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12331
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: -702.652387180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0388 -1.0018 -0.9962 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0027 -86.8727 -82.4772 -3.6600 -2.3283 -0.3590

JOB |

Energies

Energy Value Units
SCF Done: -702.652363042 Eh
Zero-point correction 0.224236 Eh
Thermal correction to Energy 0.238104 Eh
Thermal correction to Enthalpy 0.239048 Eh
Thermal correction to Gibbs Free Energy 0.182676 Eh
Sum of electronic and zero-point Energies -702.428127 Eh
Sum of electronic and thermal Energies -702.414259 Eh
Sum of electronic and thermal Enthalpies -702.413315 Eh
Sum of electronic and thermal Free Energies -702.469687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0368 -1.1652 -0.8087 5.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9903 -86.7517 -82.4928 -4.0331 -1.4792 0.4350

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