GENERAL INFO

Title: 000160669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101962
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: -570.328358369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 1.8661 -1.1463 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0544 -59.9860 -69.2919 6.2920 -14.7618 -2.6503

JOB |

Energies

Energy Value Units
SCF Done: -570.328372050 Eh
Zero-point correction 0.186980 Eh
Thermal correction to Energy 0.199720 Eh
Thermal correction to Enthalpy 0.200664 Eh
Thermal correction to Gibbs Free Energy 0.146295 Eh
Sum of electronic and zero-point Energies -570.141392 Eh
Sum of electronic and thermal Energies -570.128652 Eh
Sum of electronic and thermal Enthalpies -570.127708 Eh
Sum of electronic and thermal Free Energies -570.182077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2910 -2.0614 0.7175 2.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9452 -58.1114 -71.0006 -9.3541 12.7461 -0.5470

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