GENERAL INFO

Title: 000142195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76575
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: -418.811799476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 4.6511 0.1919 4.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0030 -60.4928 -53.0543 -4.4457 -1.2523 -1.3090

JOB |

Energies

Energy Value Units
SCF Done: -418.811786105 Eh
Zero-point correction 0.157442 Eh
Thermal correction to Energy 0.166631 Eh
Thermal correction to Enthalpy 0.167575 Eh
Thermal correction to Gibbs Free Energy 0.122418 Eh
Sum of electronic and zero-point Energies -418.654344 Eh
Sum of electronic and thermal Energies -418.645155 Eh
Sum of electronic and thermal Enthalpies -418.644211 Eh
Sum of electronic and thermal Free Energies -418.689368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -4.6544 0.2598 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2306 -60.8129 -52.8969 4.8201 0.8009 -0.4282

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