GENERAL INFO

Title: 000151574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99321
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: -702.626336270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 -0.0577 -0.8955 1.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5262 -87.9527 -95.3136 5.8540 14.3288 -1.0776

JOB |

Energies

Energy Value Units
SCF Done: -702.626277559 Eh
Zero-point correction 0.222240 Eh
Thermal correction to Energy 0.236796 Eh
Thermal correction to Enthalpy 0.237740 Eh
Thermal correction to Gibbs Free Energy 0.178646 Eh
Sum of electronic and zero-point Energies -702.404038 Eh
Sum of electronic and thermal Energies -702.389482 Eh
Sum of electronic and thermal Enthalpies -702.388538 Eh
Sum of electronic and thermal Free Energies -702.447632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0042 -0.9516 -0.0581 1.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3135 -96.7291 -88.2871 -13.2342 -4.0229 -1.3323

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