GENERAL INFO

Title: 000243275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2
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: -495.144263011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7430 -4.3969 -0.0012 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7884 -65.9303 -60.2849 -2.6788 0.0035 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -495.144261519 Eh
Zero-point correction 0.179921 Eh
Thermal correction to Energy 0.191418 Eh
Thermal correction to Enthalpy 0.192362 Eh
Thermal correction to Gibbs Free Energy 0.142210 Eh
Sum of electronic and zero-point Energies -494.964341 Eh
Sum of electronic and thermal Energies -494.952843 Eh
Sum of electronic and thermal Enthalpies -494.951899 Eh
Sum of electronic and thermal Free Energies -495.002052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 4.3991 -0.0004 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7588 -66.2237 -60.2849 2.8572 -0.0025 0.0003

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