GENERAL INFO

Title: 000126220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 5
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: -983.326700440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8359 4.8381 -0.5295 10.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9649 -109.9838 -114.9099 17.1281 7.5097 -1.2992

JOB |

Energies

Energy Value Units
SCF Done: -983.326666616 Eh
Zero-point correction 0.252173 Eh
Thermal correction to Energy 0.269919 Eh
Thermal correction to Enthalpy 0.270863 Eh
Thermal correction to Gibbs Free Energy 0.205433 Eh
Sum of electronic and zero-point Energies -983.074494 Eh
Sum of electronic and thermal Energies -983.056748 Eh
Sum of electronic and thermal Enthalpies -983.055804 Eh
Sum of electronic and thermal Free Energies -983.121233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9763 4.5543 -0.3954 10.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1857 -110.7948 -114.6650 17.0272 7.6636 -1.0836

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