GENERAL INFO

Title: 000097864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62370
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: -626.351220443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3699 -3.0909 0.4965 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7475 -82.3276 -82.8296 19.0758 -0.5921 -6.2195

JOB |

Energies

Energy Value Units
SCF Done: -626.351192387 Eh
Zero-point correction 0.198130 Eh
Thermal correction to Energy 0.210072 Eh
Thermal correction to Enthalpy 0.211017 Eh
Thermal correction to Gibbs Free Energy 0.159374 Eh
Sum of electronic and zero-point Energies -626.153063 Eh
Sum of electronic and thermal Energies -626.141120 Eh
Sum of electronic and thermal Enthalpies -626.140176 Eh
Sum of electronic and thermal Free Energies -626.191819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 3.1085 -0.2453 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6319 -81.7153 -83.9313 -18.5036 -0.8186 -6.3816

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