GENERAL INFO

Title: 000108081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84577
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: -224.886571069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2031 -1.0629 1.4565 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8614 -22.8025 -23.4172 -0.0780 0.6015 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -224.886563737 Eh
Zero-point correction 0.059255 Eh
Thermal correction to Energy 0.064074 Eh
Thermal correction to Enthalpy 0.065018 Eh
Thermal correction to Gibbs Free Energy 0.032357 Eh
Sum of electronic and zero-point Energies -224.827309 Eh
Sum of electronic and thermal Energies -224.822490 Eh
Sum of electronic and thermal Enthalpies -224.821546 Eh
Sum of electronic and thermal Free Energies -224.854207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3364 1.4539 0.0048 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5483 -22.5708 -23.5691 0.3749 -0.0035 0.0031

Report data Creative Commons License
This HTML file Creative Commons License