GENERAL INFO

Title: 000193114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -853.883014711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8035 -5.2161 2.5216 6.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0216 -98.1410 -104.6078 -16.5321 3.7138 -1.2246

JOB |

Energies

Energy Value Units
SCF Done: -853.883052276 Eh
Zero-point correction 0.235465 Eh
Thermal correction to Energy 0.253344 Eh
Thermal correction to Enthalpy 0.254288 Eh
Thermal correction to Gibbs Free Energy 0.187022 Eh
Sum of electronic and zero-point Energies -853.647588 Eh
Sum of electronic and thermal Energies -853.629708 Eh
Sum of electronic and thermal Enthalpies -853.628764 Eh
Sum of electronic and thermal Free Energies -853.696031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1424 -6.0429 -2.6331 6.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0635 -124.7248 -102.3437 -1.8716 6.3639 -2.1287

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