GENERAL INFO

Title: 000064975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 2
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: -810.817504322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4723 -0.5426 0.8924 2.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0409 -100.9964 -96.4770 16.2319 -4.1047 3.0727

JOB |

Energies

Energy Value Units
SCF Done: -810.817522391 Eh
Zero-point correction 0.212072 Eh
Thermal correction to Energy 0.226577 Eh
Thermal correction to Enthalpy 0.227521 Eh
Thermal correction to Gibbs Free Energy 0.169340 Eh
Sum of electronic and zero-point Energies -810.605451 Eh
Sum of electronic and thermal Energies -810.590945 Eh
Sum of electronic and thermal Enthalpies -810.590001 Eh
Sum of electronic and thermal Free Energies -810.648182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4644 0.5607 0.9028 2.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2034 -101.3754 -96.5879 15.9961 4.5033 -3.2436

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