GENERAL INFO

Title: 000012227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -224.901352613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4423 0.2756 0.0014 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0868 -22.1544 -26.3931 3.2977 0.0035 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -224.901351785 Eh
Zero-point correction 0.059424 Eh
Thermal correction to Energy 0.064653 Eh
Thermal correction to Enthalpy 0.065597 Eh
Thermal correction to Gibbs Free Energy 0.032485 Eh
Sum of electronic and zero-point Energies -224.841928 Eh
Sum of electronic and thermal Energies -224.836699 Eh
Sum of electronic and thermal Enthalpies -224.835755 Eh
Sum of electronic and thermal Free Energies -224.868867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4461 0.2398 0.0014 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0724 -22.2617 -26.3931 3.1107 0.0036 0.0010

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