GENERAL INFO

Title: 000025988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 7
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: -1002.33685147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1826 2.6226 -0.8914 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9362 -105.4505 -106.9344 -8.0367 -12.7417 -8.9303

JOB |

Energies

Energy Value Units
SCF Done: -1002.33683183 Eh
Zero-point correction 0.230264 Eh
Thermal correction to Energy 0.249945 Eh
Thermal correction to Enthalpy 0.250890 Eh
Thermal correction to Gibbs Free Energy 0.179339 Eh
Sum of electronic and zero-point Energies -1002.106568 Eh
Sum of electronic and thermal Energies -1002.086887 Eh
Sum of electronic and thermal Enthalpies -1002.085942 Eh
Sum of electronic and thermal Free Energies -1002.157493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 -2.6396 0.8331 2.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7897 -105.2497 -106.3778 8.1079 13.6699 -8.6903

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