GENERAL INFO

Title: 000077821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.976301072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -4.7582 -0.0041 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7473 -54.5024 -58.3884 0.0015 -3.8651 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -493.976327122 Eh
Zero-point correction 0.163154 Eh
Thermal correction to Energy 0.172441 Eh
Thermal correction to Enthalpy 0.173385 Eh
Thermal correction to Gibbs Free Energy 0.128242 Eh
Sum of electronic and zero-point Energies -493.813174 Eh
Sum of electronic and thermal Energies -493.803886 Eh
Sum of electronic and thermal Enthalpies -493.802942 Eh
Sum of electronic and thermal Free Energies -493.848085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 4.7581 0.0036 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8813 -54.5648 -58.2545 -0.0008 3.2732 -0.0131

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