GENERAL INFO

Title: 000154041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -624.352794133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9734 -0.9413 0.3033 2.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2838 -76.4707 -67.6665 5.6447 0.3739 -3.9433

JOB |

Energies

Energy Value Units
SCF Done: -624.352813144 Eh
Zero-point correction 0.178046 Eh
Thermal correction to Energy 0.191773 Eh
Thermal correction to Enthalpy 0.192717 Eh
Thermal correction to Gibbs Free Energy 0.135742 Eh
Sum of electronic and zero-point Energies -624.174767 Eh
Sum of electronic and thermal Energies -624.161040 Eh
Sum of electronic and thermal Enthalpies -624.160096 Eh
Sum of electronic and thermal Free Energies -624.217071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0425 -0.8260 0.1364 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3212 -74.9648 -70.1783 6.3129 2.0049 -5.8575

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