GENERAL INFO

Title: 000155476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96028
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: -701.461083261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1400 0.9554 0.2052 0.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7901 -99.3331 -84.1401 -9.3551 0.6349 7.8837

JOB |

Energies

Energy Value Units
SCF Done: -701.461083675 Eh
Zero-point correction 0.201863 Eh
Thermal correction to Energy 0.215205 Eh
Thermal correction to Enthalpy 0.216149 Eh
Thermal correction to Gibbs Free Energy 0.161068 Eh
Sum of electronic and zero-point Energies -701.259220 Eh
Sum of electronic and thermal Energies -701.245879 Eh
Sum of electronic and thermal Enthalpies -701.244935 Eh
Sum of electronic and thermal Free Energies -701.300016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1621 -0.9604 0.1601 0.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2990 -98.8425 -84.9560 -8.8667 -0.8054 -8.6493

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