GENERAL INFO

Title: 000049929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32077
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: -570.245789415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3082 -0.3166 2.1055 3.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1492 -62.4155 -73.5249 -2.0439 13.8976 1.2069

JOB |

Energies

Energy Value Units
SCF Done: -570.245819254 Eh
Zero-point correction 0.184040 Eh
Thermal correction to Energy 0.196306 Eh
Thermal correction to Enthalpy 0.197250 Eh
Thermal correction to Gibbs Free Energy 0.144213 Eh
Sum of electronic and zero-point Energies -570.061779 Eh
Sum of electronic and thermal Energies -570.049513 Eh
Sum of electronic and thermal Enthalpies -570.048569 Eh
Sum of electronic and thermal Free Energies -570.101606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3723 1.9039 0.7804 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5736 -71.5014 -63.0423 13.2407 4.9201 -2.8041

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