GENERAL INFO

Title: 000000601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2463
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: -570.337816908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 -0.4401 -1.1372 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6679 -68.8616 -67.0882 -0.1181 1.7577 -5.7918

JOB |

Energies

Energy Value Units
SCF Done: -570.337815901 Eh
Zero-point correction 0.186414 Eh
Thermal correction to Energy 0.199421 Eh
Thermal correction to Enthalpy 0.200365 Eh
Thermal correction to Gibbs Free Energy 0.145845 Eh
Sum of electronic and zero-point Energies -570.151402 Eh
Sum of electronic and thermal Energies -570.138395 Eh
Sum of electronic and thermal Enthalpies -570.137451 Eh
Sum of electronic and thermal Free Energies -570.191971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9053 -0.5434 -1.0992 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7666 -69.1096 -66.9409 -0.1457 1.8150 -5.8484

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