GENERAL INFO

Title: 000265597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2
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: -756.802389169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2132 0.1329 0.0044 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1713 -96.4776 -94.6031 1.5621 0.0066 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -756.802385657 Eh
Zero-point correction 0.216514 Eh
Thermal correction to Energy 0.231973 Eh
Thermal correction to Enthalpy 0.232917 Eh
Thermal correction to Gibbs Free Energy 0.173809 Eh
Sum of electronic and zero-point Energies -756.585872 Eh
Sum of electronic and thermal Energies -756.570413 Eh
Sum of electronic and thermal Enthalpies -756.569468 Eh
Sum of electronic and thermal Free Energies -756.628577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2113 -0.1969 -0.0029 5.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2609 -96.4422 -94.6032 -1.6482 0.0041 -0.0132

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