GENERAL INFO

Title: 000260109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3
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: -779.012957933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 -5.9347 3.0358 6.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6255 -92.8274 -98.6119 -1.9383 -8.3139 5.7511

JOB |

Energies

Energy Value Units
SCF Done: -779.012960134 Eh
Zero-point correction 0.246527 Eh
Thermal correction to Energy 0.263779 Eh
Thermal correction to Enthalpy 0.264723 Eh
Thermal correction to Gibbs Free Energy 0.200726 Eh
Sum of electronic and zero-point Energies -778.766433 Eh
Sum of electronic and thermal Energies -778.749181 Eh
Sum of electronic and thermal Enthalpies -778.748237 Eh
Sum of electronic and thermal Free Energies -778.812234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 6.2983 -2.0085 6.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8623 -93.3728 -96.6583 -1.8819 10.0183 2.6853

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