GENERAL INFO

Title: 000200812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119918
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: -702.737633529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9516 1.3351 0.2806 5.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0051 -90.8624 -92.8120 -0.7626 1.3612 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -702.737599936 Eh
Zero-point correction 0.223765 Eh
Thermal correction to Energy 0.238155 Eh
Thermal correction to Enthalpy 0.239100 Eh
Thermal correction to Gibbs Free Energy 0.182280 Eh
Sum of electronic and zero-point Energies -702.513835 Eh
Sum of electronic and thermal Energies -702.499445 Eh
Sum of electronic and thermal Enthalpies -702.498500 Eh
Sum of electronic and thermal Free Energies -702.555320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9701 1.2950 0.0123 5.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3470 -90.9283 -92.9040 1.4992 -0.0475 0.0165

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