GENERAL INFO

Title: 000109147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 1
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: -418.793215343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9719 -2.7757 0.5953 5.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2353 -59.3787 -47.3819 0.7072 -7.2429 3.9964

JOB |

Energies

Energy Value Units
SCF Done: -418.793204349 Eh
Zero-point correction 0.156423 Eh
Thermal correction to Energy 0.165660 Eh
Thermal correction to Enthalpy 0.166605 Eh
Thermal correction to Gibbs Free Energy 0.121324 Eh
Sum of electronic and zero-point Energies -418.636782 Eh
Sum of electronic and thermal Energies -418.627544 Eh
Sum of electronic and thermal Enthalpies -418.626600 Eh
Sum of electronic and thermal Free Energies -418.671880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9647 2.6966 0.9257 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9422 -57.2720 -50.2668 -1.5465 7.6178 -5.9100

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