GENERAL INFO

Title: 000090388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57385
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: -570.335873940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6219 1.5682 -3.1723 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0632 -61.1400 -75.7180 -4.0165 9.3091 5.6937

JOB |

Energies

Energy Value Units
SCF Done: -570.335892214 Eh
Zero-point correction 0.187219 Eh
Thermal correction to Energy 0.200185 Eh
Thermal correction to Enthalpy 0.201129 Eh
Thermal correction to Gibbs Free Energy 0.146569 Eh
Sum of electronic and zero-point Energies -570.148673 Eh
Sum of electronic and thermal Energies -570.135708 Eh
Sum of electronic and thermal Enthalpies -570.134763 Eh
Sum of electronic and thermal Free Energies -570.189323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3510 -0.2698 2.2757 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0558 -59.2596 -70.9313 -1.2441 9.2344 1.7835

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