GENERAL INFO

Title: 000093880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64840
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: -626.326614386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6269 2.9997 0.1189 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1649 -81.7431 -85.5759 7.6036 -0.6667 -0.3354

JOB |

Energies

Energy Value Units
SCF Done: -626.326615638 Eh
Zero-point correction 0.196682 Eh
Thermal correction to Energy 0.209144 Eh
Thermal correction to Enthalpy 0.210088 Eh
Thermal correction to Gibbs Free Energy 0.157947 Eh
Sum of electronic and zero-point Energies -626.129934 Eh
Sum of electronic and thermal Energies -626.117472 Eh
Sum of electronic and thermal Enthalpies -626.116528 Eh
Sum of electronic and thermal Free Energies -626.168668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6283 -2.9976 0.1190 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2867 -81.6738 -85.5731 7.3057 1.0818 0.4280

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