GENERAL INFO

Title: 000025807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -341.421801657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 -4.1169 -0.5126 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3929 -45.9193 -42.6783 -2.4145 -1.0061 1.1944

JOB |

Energies

Energy Value Units
SCF Done: -341.421787539 Eh
Zero-point correction 0.119579 Eh
Thermal correction to Energy 0.127783 Eh
Thermal correction to Enthalpy 0.128728 Eh
Thermal correction to Gibbs Free Energy 0.085983 Eh
Sum of electronic and zero-point Energies -341.302208 Eh
Sum of electronic and thermal Energies -341.294004 Eh
Sum of electronic and thermal Enthalpies -341.293060 Eh
Sum of electronic and thermal Free Energies -341.335805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 -4.0853 0.7498 4.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1764 -46.6142 -42.6172 1.8130 -1.0866 -0.7967

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