GENERAL INFO

Title: 000102651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 6 O 6
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: -1245.08134362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6025 -0.5667 6.2781 11.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8178 -127.4325 -147.7871 -33.9124 1.2350 11.9396

JOB |

Energies

Energy Value Units
SCF Done: -1245.08135661 Eh
Zero-point correction 0.296653 Eh
Thermal correction to Energy 0.320502 Eh
Thermal correction to Enthalpy 0.321446 Eh
Thermal correction to Gibbs Free Energy 0.239146 Eh
Sum of electronic and zero-point Energies -1244.784704 Eh
Sum of electronic and thermal Energies -1244.760855 Eh
Sum of electronic and thermal Enthalpies -1244.759911 Eh
Sum of electronic and thermal Free Energies -1244.842211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6537 -0.6046 -6.1956 11.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5394 -128.6558 -147.2195 33.6979 -0.3689 -12.7493

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