GENERAL INFO

Title: 000051111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 3
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: -586.296124792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9101 -1.0297 1.8025 2.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7995 -64.9493 -70.8101 -6.7504 11.1148 5.0241

JOB |

Energies

Energy Value Units
SCF Done: -586.296106263 Eh
Zero-point correction 0.174053 Eh
Thermal correction to Energy 0.186895 Eh
Thermal correction to Enthalpy 0.187839 Eh
Thermal correction to Gibbs Free Energy 0.133156 Eh
Sum of electronic and zero-point Energies -586.122053 Eh
Sum of electronic and thermal Energies -586.109211 Eh
Sum of electronic and thermal Enthalpies -586.108267 Eh
Sum of electronic and thermal Free Energies -586.162951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8893 1.9464 0.7745 2.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4165 -72.0764 -63.1086 11.6650 5.5924 -3.4726

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