GENERAL INFO

Title: 000152172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98947
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: -224.877553457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 0.8068 -1.3630 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5253 -23.1802 -23.6969 2.3911 -0.4031 0.7054

JOB |

Energies

Energy Value Units
SCF Done: -224.877551584 Eh
Zero-point correction 0.058885 Eh
Thermal correction to Energy 0.063741 Eh
Thermal correction to Enthalpy 0.064685 Eh
Thermal correction to Gibbs Free Energy 0.031688 Eh
Sum of electronic and zero-point Energies -224.818667 Eh
Sum of electronic and thermal Energies -224.813810 Eh
Sum of electronic and thermal Enthalpies -224.812866 Eh
Sum of electronic and thermal Free Energies -224.845864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9440 -0.5636 1.5535 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3178 -22.6140 -24.3040 -1.2103 -1.9104 0.4421

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