GENERAL INFO

Title: 000187599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111435
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: -855.142278263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7990 -2.5695 0.3094 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2210 -126.9803 -103.5585 -8.7747 -6.4953 -12.2196

JOB |

Energies

Energy Value Units
SCF Done: -855.142327980 Eh
Zero-point correction 0.259166 Eh
Thermal correction to Energy 0.274912 Eh
Thermal correction to Enthalpy 0.275856 Eh
Thermal correction to Gibbs Free Energy 0.216131 Eh
Sum of electronic and zero-point Energies -854.883162 Eh
Sum of electronic and thermal Energies -854.867416 Eh
Sum of electronic and thermal Enthalpies -854.866472 Eh
Sum of electronic and thermal Free Energies -854.926197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7318 -3.8914 -0.8142 5.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3414 -119.3322 -100.3613 20.3611 -7.1864 5.8674

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