GENERAL INFO

Title: 000288335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N6O6
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: -1322.54367387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 1.9666 3.4088 4.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2335 -130.7367 -160.3720 13.8532 4.2212 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -1322.54364051 Eh
Zero-point correction 0.335566 Eh
Thermal correction to Energy 0.360068 Eh
Thermal correction to Enthalpy 0.361012 Eh
Thermal correction to Gibbs Free Energy 0.278970 Eh
Sum of electronic and zero-point Energies -1322.208075 Eh
Sum of electronic and thermal Energies -1322.183572 Eh
Sum of electronic and thermal Enthalpies -1322.182628 Eh
Sum of electronic and thermal Free Energies -1322.264671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1992 -1.9922 -3.3308 4.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8253 -132.5738 -160.7222 -14.7027 -4.3380 2.4415

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