GENERAL INFO

Title: 000096796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63991
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: -570.334608250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0631 -2.1989 -3.5374 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3847 -63.9124 -68.6030 -4.1248 1.0391 1.4137

JOB |

Energies

Energy Value Units
SCF Done: -570.334617457 Eh
Zero-point correction 0.186201 Eh
Thermal correction to Energy 0.199143 Eh
Thermal correction to Enthalpy 0.200088 Eh
Thermal correction to Gibbs Free Energy 0.146052 Eh
Sum of electronic and zero-point Energies -570.148416 Eh
Sum of electronic and thermal Energies -570.135474 Eh
Sum of electronic and thermal Enthalpies -570.134530 Eh
Sum of electronic and thermal Free Energies -570.188566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 -2.9854 2.9048 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3651 -63.6781 -69.4803 3.9172 1.8301 0.1384

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