GENERAL INFO

Title: 000051152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -570.249592228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8039 -2.0183 1.0810 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3823 -73.4241 -62.2142 -8.8952 7.4997 5.2815

JOB |

Energies

Energy Value Units
SCF Done: -570.249590949 Eh
Zero-point correction 0.183417 Eh
Thermal correction to Energy 0.195860 Eh
Thermal correction to Enthalpy 0.196804 Eh
Thermal correction to Gibbs Free Energy 0.143037 Eh
Sum of electronic and zero-point Energies -570.066174 Eh
Sum of electronic and thermal Energies -570.053731 Eh
Sum of electronic and thermal Enthalpies -570.052787 Eh
Sum of electronic and thermal Free Energies -570.106554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4036 -2.3793 -0.9294 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1908 -77.8523 -62.6208 8.6451 4.3645 -4.5070

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