GENERAL INFO

Title: 000256192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O
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: -626.315500121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7647 1.1627 0.0014 2.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3795 -92.1138 -82.5807 1.2192 -0.0032 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -626.315497304 Eh
Zero-point correction 0.193396 Eh
Thermal correction to Energy 0.206577 Eh
Thermal correction to Enthalpy 0.207521 Eh
Thermal correction to Gibbs Free Energy 0.153678 Eh
Sum of electronic and zero-point Energies -626.122101 Eh
Sum of electronic and thermal Energies -626.108920 Eh
Sum of electronic and thermal Enthalpies -626.107976 Eh
Sum of electronic and thermal Free Energies -626.161819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7710 1.1476 -0.0014 2.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4328 -92.2501 -82.5807 -0.9105 -0.0032 -0.0072

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