GENERAL INFO

Title: 000035255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24563
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: -758.929036854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 1.7804 -0.0399 1.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2159 -84.6218 -103.1795 13.0457 -0.2908 -0.3363

JOB |

Energies

Energy Value Units
SCF Done: -758.929059774 Eh
Zero-point correction 0.246246 Eh
Thermal correction to Energy 0.262223 Eh
Thermal correction to Enthalpy 0.263168 Eh
Thermal correction to Gibbs Free Energy 0.199960 Eh
Sum of electronic and zero-point Energies -758.682813 Eh
Sum of electronic and thermal Energies -758.666836 Eh
Sum of electronic and thermal Enthalpies -758.665892 Eh
Sum of electronic and thermal Free Energies -758.729100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1989 -1.8120 -0.0032 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4350 -87.3370 -103.1845 12.7352 0.0465 0.0047

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