GENERAL INFO

Title: 000001922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -870.989328998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5919 0.1081 -0.0106 4.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6398 -108.9822 -112.8220 1.6677 0.1626 0.0424

JOB |

Energies

Energy Value Units
SCF Done: -870.989320086 Eh
Zero-point correction 0.236182 Eh
Thermal correction to Energy 0.252437 Eh
Thermal correction to Enthalpy 0.253382 Eh
Thermal correction to Gibbs Free Energy 0.191578 Eh
Sum of electronic and zero-point Energies -870.753138 Eh
Sum of electronic and thermal Energies -870.736883 Eh
Sum of electronic and thermal Enthalpies -870.735938 Eh
Sum of electronic and thermal Free Energies -870.797743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5921 0.0981 -0.0043 4.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5764 -108.9805 -112.8166 1.6520 0.0079 -0.1558

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