GENERAL INFO

Title: 000259622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3
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: -570.302899451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7618 6.9454 0.4816 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9138 -69.5160 -63.1092 10.8940 10.2638 0.8049

JOB |

Energies

Energy Value Units
SCF Done: -570.302854387 Eh
Zero-point correction 0.186927 Eh
Thermal correction to Energy 0.199681 Eh
Thermal correction to Enthalpy 0.200626 Eh
Thermal correction to Gibbs Free Energy 0.144913 Eh
Sum of electronic and zero-point Energies -570.115928 Eh
Sum of electronic and thermal Energies -570.103173 Eh
Sum of electronic and thermal Enthalpies -570.102229 Eh
Sum of electronic and thermal Free Energies -570.157941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6650 -6.9766 0.3614 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4978 -70.5207 -62.6391 -12.4429 -7.8637 2.2426

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