GENERAL INFO

Title: 000094593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 4
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: -776.739581683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4303 -2.4378 -2.3493 6.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8860 -100.7303 -85.9221 -4.3128 1.1786 2.8818

JOB |

Energies

Energy Value Units
SCF Done: -776.739579992 Eh
Zero-point correction 0.217764 Eh
Thermal correction to Energy 0.233425 Eh
Thermal correction to Enthalpy 0.234369 Eh
Thermal correction to Gibbs Free Energy 0.173308 Eh
Sum of electronic and zero-point Energies -776.521816 Eh
Sum of electronic and thermal Energies -776.506155 Eh
Sum of electronic and thermal Enthalpies -776.505211 Eh
Sum of electronic and thermal Free Energies -776.566272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3334 2.5514 2.4486 6.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3511 -100.9582 -86.1018 4.3936 -0.6464 2.7079

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