GENERAL INFO

Title: 000027631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 6 O 3
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: -1017.35821736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0630 0.6538 -0.1504 1.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8818 -103.6547 -123.2110 -48.6151 12.3769 -5.4615

JOB |

Energies

Energy Value Units
SCF Done: -1017.35815977 Eh
Zero-point correction 0.242244 Eh
Thermal correction to Energy 0.260785 Eh
Thermal correction to Enthalpy 0.261729 Eh
Thermal correction to Gibbs Free Energy 0.193444 Eh
Sum of electronic and zero-point Energies -1017.115915 Eh
Sum of electronic and thermal Energies -1017.097375 Eh
Sum of electronic and thermal Enthalpies -1017.096431 Eh
Sum of electronic and thermal Free Energies -1017.164716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1051 -0.5984 0.0089 1.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4759 -95.9548 -124.6417 -44.0323 -0.0178 -0.0050

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