GENERAL INFO

Title: 000033070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -893.061423431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2553 -2.2392 0.6077 10.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3332 -110.8499 -125.2207 6.9870 12.5110 -3.6662

JOB |

Energies

Energy Value Units
SCF Done: -893.061370412 Eh
Zero-point correction 0.266518 Eh
Thermal correction to Energy 0.283661 Eh
Thermal correction to Enthalpy 0.284605 Eh
Thermal correction to Gibbs Free Energy 0.217152 Eh
Sum of electronic and zero-point Energies -892.794853 Eh
Sum of electronic and thermal Energies -892.777709 Eh
Sum of electronic and thermal Enthalpies -892.776765 Eh
Sum of electronic and thermal Free Energies -892.844218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4079 -1.4378 -0.4020 10.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0751 -122.6664 -110.9639 -14.8171 -0.9159 0.5588

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