GENERAL INFO

Title: 000053662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2
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: -495.089504177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5674 -4.1288 2.8251 6.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2801 -61.8267 -60.2641 0.8088 4.9117 3.3728

JOB |

Energies

Energy Value Units
SCF Done: -495.089477262 Eh
Zero-point correction 0.184040 Eh
Thermal correction to Energy 0.193969 Eh
Thermal correction to Enthalpy 0.194913 Eh
Thermal correction to Gibbs Free Energy 0.148895 Eh
Sum of electronic and zero-point Energies -494.905438 Eh
Sum of electronic and thermal Energies -494.895508 Eh
Sum of electronic and thermal Enthalpies -494.894564 Eh
Sum of electronic and thermal Free Energies -494.940583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6388 4.2786 2.4918 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4674 -62.0494 -59.4536 -0.0234 -4.8910 -3.1538

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