GENERAL INFO

Title: 000154506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97632
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: -774.599950637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7164 -4.7825 -1.3769 5.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5486 -82.1966 -84.0667 0.5786 2.3760 -0.0643

JOB |

Energies

Energy Value Units
SCF Done: -774.599979154 Eh
Zero-point correction 0.188766 Eh
Thermal correction to Energy 0.203065 Eh
Thermal correction to Enthalpy 0.204009 Eh
Thermal correction to Gibbs Free Energy 0.147087 Eh
Sum of electronic and zero-point Energies -774.411213 Eh
Sum of electronic and thermal Energies -774.396914 Eh
Sum of electronic and thermal Enthalpies -774.395970 Eh
Sum of electronic and thermal Free Energies -774.452892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4245 5.0089 -0.0944 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4895 -82.2135 -83.8662 -1.7018 -2.1069 -0.3132

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