GENERAL INFO

Title: 000004622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3
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: -855.132012108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9812 6.9465 0.1875 7.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5457 -99.3888 -108.4985 8.4529 0.8961 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -855.132022640 Eh
Zero-point correction 0.260408 Eh
Thermal correction to Energy 0.277495 Eh
Thermal correction to Enthalpy 0.278439 Eh
Thermal correction to Gibbs Free Energy 0.214248 Eh
Sum of electronic and zero-point Energies -854.871615 Eh
Sum of electronic and thermal Energies -854.854527 Eh
Sum of electronic and thermal Enthalpies -854.853583 Eh
Sum of electronic and thermal Free Energies -854.917775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 -6.9311 -0.0234 7.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8251 -100.0561 -108.5070 8.8124 0.0761 0.0037

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