GENERAL INFO

Title: 000288573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.293836824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9682 3.6790 -1.5061 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4302 -132.0436 -103.7611 -3.9554 -5.1685 -9.1046

JOB |

Energies

Energy Value Units
SCF Done: -930.293759585 Eh
Zero-point correction 0.264134 Eh
Thermal correction to Energy 0.281780 Eh
Thermal correction to Enthalpy 0.282724 Eh
Thermal correction to Gibbs Free Energy 0.217839 Eh
Sum of electronic and zero-point Energies -930.029625 Eh
Sum of electronic and thermal Energies -930.011980 Eh
Sum of electronic and thermal Enthalpies -930.011036 Eh
Sum of electronic and thermal Free Energies -930.075921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0730 -4.8276 -0.4022 4.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9322 -116.4180 -109.7284 -15.8502 12.4501 10.4658

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