GENERAL INFO

Title: 000154210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97837
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: -774.596991808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1836 -0.0781 -3.4062 3.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3816 -72.8611 -85.3253 4.0924 5.8867 -7.0566

JOB |

Energies

Energy Value Units
SCF Done: -774.597001121 Eh
Zero-point correction 0.188992 Eh
Thermal correction to Energy 0.203140 Eh
Thermal correction to Enthalpy 0.204084 Eh
Thermal correction to Gibbs Free Energy 0.147366 Eh
Sum of electronic and zero-point Energies -774.408009 Eh
Sum of electronic and thermal Energies -774.393861 Eh
Sum of electronic and thermal Enthalpies -774.392917 Eh
Sum of electronic and thermal Free Energies -774.449635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3148 0.4278 -3.3704 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1042 -74.0442 -83.8937 3.7312 -6.5805 7.9726

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