GENERAL INFO

Title: 000097136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -796.041557718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7247 -0.2276 -0.1125 4.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3286 -103.2654 -99.9329 -3.1525 -1.1012 -1.6044

JOB |

Energies

Energy Value Units
SCF Done: -796.041564380 Eh
Zero-point correction 0.246765 Eh
Thermal correction to Energy 0.262548 Eh
Thermal correction to Enthalpy 0.263492 Eh
Thermal correction to Gibbs Free Energy 0.202364 Eh
Sum of electronic and zero-point Energies -795.794800 Eh
Sum of electronic and thermal Energies -795.779016 Eh
Sum of electronic and thermal Enthalpies -795.778072 Eh
Sum of electronic and thermal Free Energies -795.839200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7079 -0.4714 0.0045 4.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6677 -103.6215 -99.2855 -3.3893 0.0116 -0.0234

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