GENERAL INFO

Title: 000051291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 1
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: -626.226385326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5606 -4.0066 1.2285 4.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5277 -92.8921 -79.1071 -6.9613 -10.3884 -1.6397

JOB |

Energies

Energy Value Units
SCF Done: -626.226336873 Eh
Zero-point correction 0.195417 Eh
Thermal correction to Energy 0.207370 Eh
Thermal correction to Enthalpy 0.208315 Eh
Thermal correction to Gibbs Free Energy 0.156071 Eh
Sum of electronic and zero-point Energies -626.030920 Eh
Sum of electronic and thermal Energies -626.018966 Eh
Sum of electronic and thermal Enthalpies -626.018022 Eh
Sum of electronic and thermal Free Energies -626.070266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3705 -3.9251 1.7581 4.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4482 -92.3982 -79.2020 -8.5112 -9.5796 0.5125

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