GENERAL INFO

Title: 000217704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O4
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: -1094.92621448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6051 2.6246 -1.5488 4.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6618 -120.9587 -126.5418 3.4482 11.5335 13.1416

JOB |

Energies

Energy Value Units
SCF Done: -1094.92629875 Eh
Zero-point correction 0.292530 Eh
Thermal correction to Energy 0.313660 Eh
Thermal correction to Enthalpy 0.314605 Eh
Thermal correction to Gibbs Free Energy 0.240798 Eh
Sum of electronic and zero-point Energies -1094.633769 Eh
Sum of electronic and thermal Energies -1094.612638 Eh
Sum of electronic and thermal Enthalpies -1094.611694 Eh
Sum of electronic and thermal Free Energies -1094.685501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2414 -2.8774 -1.6670 4.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6673 -115.6586 -128.0011 2.3798 -9.8008 -14.1570

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