GENERAL INFO

Title: 000022752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -701.520322731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3971 -1.1969 0.0001 3.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5848 -86.7268 -90.6795 3.5309 0.0040 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -701.520317455 Eh
Zero-point correction 0.202376 Eh
Thermal correction to Energy 0.215560 Eh
Thermal correction to Enthalpy 0.216504 Eh
Thermal correction to Gibbs Free Energy 0.161584 Eh
Sum of electronic and zero-point Energies -701.317942 Eh
Sum of electronic and thermal Energies -701.304757 Eh
Sum of electronic and thermal Enthalpies -701.303813 Eh
Sum of electronic and thermal Free Energies -701.358733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3885 1.2209 0.0001 3.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0761 -86.8158 -90.6795 3.6995 -0.0025 -0.0009

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