GENERAL INFO

Title: 000276396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O3
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: -871.143372729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7459 -3.2844 1.3919 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2109 -108.2291 -107.0622 -13.3708 12.4836 -5.8242

JOB |

Energies

Energy Value Units
SCF Done: -871.143390660 Eh
Zero-point correction 0.251297 Eh
Thermal correction to Energy 0.267488 Eh
Thermal correction to Enthalpy 0.268432 Eh
Thermal correction to Gibbs Free Energy 0.206975 Eh
Sum of electronic and zero-point Energies -870.892094 Eh
Sum of electronic and thermal Energies -870.875902 Eh
Sum of electronic and thermal Enthalpies -870.874958 Eh
Sum of electronic and thermal Free Energies -870.936416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4740 3.5096 1.1348 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9393 -110.5531 -106.0070 -12.1229 -14.0535 5.1307

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