GENERAL INFO

Title: 000096448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -758.001669070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2166 1.8987 -0.5234 3.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6989 -96.1302 -94.1735 6.5483 0.6542 -0.8355

JOB |

Energies

Energy Value Units
SCF Done: -758.001668111 Eh
Zero-point correction 0.239735 Eh
Thermal correction to Energy 0.255761 Eh
Thermal correction to Enthalpy 0.256705 Eh
Thermal correction to Gibbs Free Energy 0.194973 Eh
Sum of electronic and zero-point Energies -757.761933 Eh
Sum of electronic and thermal Energies -757.745907 Eh
Sum of electronic and thermal Enthalpies -757.744963 Eh
Sum of electronic and thermal Free Energies -757.806695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2375 -1.8518 0.5610 3.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8998 -96.4352 -94.1797 -6.4922 -0.5176 -0.8351

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