GENERAL INFO

Title: 000297333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.974672286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6171 -1.8702 -0.9930 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4306 -101.8903 -103.9752 -10.0751 -1.0827 -6.2057

JOB |

Energies

Energy Value Units
SCF Done: -779.974685297 Eh
Zero-point correction 0.255190 Eh
Thermal correction to Energy 0.272237 Eh
Thermal correction to Enthalpy 0.273181 Eh
Thermal correction to Gibbs Free Energy 0.209411 Eh
Sum of electronic and zero-point Energies -779.719495 Eh
Sum of electronic and thermal Energies -779.702449 Eh
Sum of electronic and thermal Enthalpies -779.701504 Eh
Sum of electronic and thermal Free Energies -779.765274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5796 -1.8801 1.0689 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9435 -102.1739 -103.7668 9.7193 -2.0038 5.9569

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