GENERAL INFO

Title: 000012229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6537
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: -224.931793778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5882 -2.1548 0.0008 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7324 -19.9330 -22.7059 -4.4028 -0.0010 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -224.931788088 Eh
Zero-point correction 0.061288 Eh
Thermal correction to Energy 0.066060 Eh
Thermal correction to Enthalpy 0.067004 Eh
Thermal correction to Gibbs Free Energy 0.034312 Eh
Sum of electronic and zero-point Energies -224.870500 Eh
Sum of electronic and thermal Energies -224.865728 Eh
Sum of electronic and thermal Enthalpies -224.864784 Eh
Sum of electronic and thermal Free Energies -224.897476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7558 2.0207 0.0001 2.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3237 -19.5977 -22.7059 -4.3219 0.0024 -0.0025

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