GENERAL INFO

Title: 000035256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 1
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: -758.924285886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 4.3523 -0.4561 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1412 -94.6965 -95.5989 0.9639 -1.7200 -3.4045

JOB |

Energies

Energy Value Units
SCF Done: -758.924299974 Eh
Zero-point correction 0.245066 Eh
Thermal correction to Energy 0.261239 Eh
Thermal correction to Enthalpy 0.262183 Eh
Thermal correction to Gibbs Free Energy 0.197961 Eh
Sum of electronic and zero-point Energies -758.679234 Eh
Sum of electronic and thermal Energies -758.663061 Eh
Sum of electronic and thermal Enthalpies -758.662117 Eh
Sum of electronic and thermal Free Energies -758.726339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 4.3741 -0.0948 4.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8236 -95.0375 -96.5580 -0.1633 -1.8117 3.1714

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