GENERAL INFO

Title: 000192461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.697635562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6641 4.3191 -1.0023 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4732 -89.1715 -96.1120 0.8426 1.2298 -2.3251

JOB |

Energies

Energy Value Units
SCF Done: -740.697636202 Eh
Zero-point correction 0.230531 Eh
Thermal correction to Energy 0.244686 Eh
Thermal correction to Enthalpy 0.245631 Eh
Thermal correction to Gibbs Free Energy 0.189103 Eh
Sum of electronic and zero-point Energies -740.467105 Eh
Sum of electronic and thermal Energies -740.452950 Eh
Sum of electronic and thermal Enthalpies -740.452006 Eh
Sum of electronic and thermal Free Energies -740.508533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 -4.3773 0.4008 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3527 -88.1884 -96.8312 0.9114 -0.8535 -0.3831

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