GENERAL INFO

Title: 000227308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O2
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: -703.829465372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0623 5.9775 0.1044 5.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7733 -83.3101 -91.4701 -3.5047 1.3022 0.8401

JOB |

Energies

Energy Value Units
SCF Done: -703.829419106 Eh
Zero-point correction 0.243301 Eh
Thermal correction to Energy 0.259265 Eh
Thermal correction to Enthalpy 0.260209 Eh
Thermal correction to Gibbs Free Energy 0.198467 Eh
Sum of electronic and zero-point Energies -703.586118 Eh
Sum of electronic and thermal Energies -703.570154 Eh
Sum of electronic and thermal Enthalpies -703.569210 Eh
Sum of electronic and thermal Free Energies -703.630953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3362 5.9681 0.1212 5.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8925 -83.9731 -91.5801 2.8031 0.2644 -0.1222

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