GENERAL INFO

Title: 000028326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 2
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: -416.704866162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4019 0.2877 -0.0542 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1807 -52.7749 -48.3890 -16.4734 4.6357 1.1832

JOB |

Energies

Energy Value Units
SCF Done: -416.704862450 Eh
Zero-point correction 0.127100 Eh
Thermal correction to Energy 0.136259 Eh
Thermal correction to Enthalpy 0.137203 Eh
Thermal correction to Gibbs Free Energy 0.091952 Eh
Sum of electronic and zero-point Energies -416.577763 Eh
Sum of electronic and thermal Energies -416.568604 Eh
Sum of electronic and thermal Enthalpies -416.567660 Eh
Sum of electronic and thermal Free Energies -416.612910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3926 -0.3838 -0.0002 3.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8240 -52.1606 -48.0846 -17.4125 0.0134 0.0030

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