GENERAL INFO

Title: 000023219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16222
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: -702.716126052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9928 2.0824 6.1869 6.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5452 -82.1562 -89.3677 -12.6212 -13.6105 1.7408

JOB |

Energies

Energy Value Units
SCF Done: -702.716100925 Eh
Zero-point correction 0.224133 Eh
Thermal correction to Energy 0.238813 Eh
Thermal correction to Enthalpy 0.239758 Eh
Thermal correction to Gibbs Free Energy 0.179090 Eh
Sum of electronic and zero-point Energies -702.491968 Eh
Sum of electronic and thermal Energies -702.477288 Eh
Sum of electronic and thermal Enthalpies -702.476343 Eh
Sum of electronic and thermal Free Energies -702.537011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7689 -1.2392 -6.4402 6.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3271 -84.5308 -89.5327 10.0704 15.0078 0.8326

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