GENERAL INFO

Title: 000004843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4666
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: -494.005600862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7012 3.2597 2.1361 4.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2879 -66.5844 -60.7763 -4.9490 9.0935 4.1132

JOB |

Energies

Energy Value Units
SCF Done: -494.005616445 Eh
Zero-point correction 0.162922 Eh
Thermal correction to Energy 0.172875 Eh
Thermal correction to Enthalpy 0.173819 Eh
Thermal correction to Gibbs Free Energy 0.125932 Eh
Sum of electronic and zero-point Energies -493.842694 Eh
Sum of electronic and thermal Energies -493.832742 Eh
Sum of electronic and thermal Enthalpies -493.831798 Eh
Sum of electronic and thermal Free Energies -493.879685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8562 -2.0839 -3.2087 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8125 -68.6402 -59.5738 9.5225 -5.6445 0.0406

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