GENERAL INFO

Title: 000148604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 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: -774.627578626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4003 -2.0079 -4.0880 6.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6815 -83.4425 -84.6793 12.0580 7.9109 -1.9340

JOB |

Energies

Energy Value Units
SCF Done: -774.627583707 Eh
Zero-point correction 0.186498 Eh
Thermal correction to Energy 0.202384 Eh
Thermal correction to Enthalpy 0.203328 Eh
Thermal correction to Gibbs Free Energy 0.139929 Eh
Sum of electronic and zero-point Energies -774.441086 Eh
Sum of electronic and thermal Energies -774.425200 Eh
Sum of electronic and thermal Enthalpies -774.424256 Eh
Sum of electronic and thermal Free Energies -774.487655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3520 -2.1988 4.0411 6.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1119 -83.9744 -84.9235 -12.0086 7.7173 2.1534

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