GENERAL INFO

Title: 000103010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83884
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: -493.897916274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0633 -0.4315 2.8147 7.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8238 -58.2537 -60.1256 0.9591 0.2123 -1.4656

JOB |

Energies

Energy Value Units
SCF Done: -493.897907401 Eh
Zero-point correction 0.158431 Eh
Thermal correction to Energy 0.168971 Eh
Thermal correction to Enthalpy 0.169916 Eh
Thermal correction to Gibbs Free Energy 0.121201 Eh
Sum of electronic and zero-point Energies -493.739477 Eh
Sum of electronic and thermal Energies -493.728936 Eh
Sum of electronic and thermal Enthalpies -493.727992 Eh
Sum of electronic and thermal Free Energies -493.776707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0612 -0.5862 -2.7918 7.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3217 -58.1479 -60.2662 -1.0268 -0.0960 1.4239

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