GENERAL INFO

Title: 000263921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2O2
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: -378.541420699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1927 -3.1455 0.3908 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2820 -45.8613 -40.7160 -2.1914 0.6080 -2.9707

JOB |

Energies

Energy Value Units
SCF Done: -378.541416477 Eh
Zero-point correction 0.120110 Eh
Thermal correction to Energy 0.128831 Eh
Thermal correction to Enthalpy 0.129775 Eh
Thermal correction to Gibbs Free Energy 0.086291 Eh
Sum of electronic and zero-point Energies -378.421307 Eh
Sum of electronic and thermal Energies -378.412585 Eh
Sum of electronic and thermal Enthalpies -378.411641 Eh
Sum of electronic and thermal Free Energies -378.455125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6980 -2.4197 0.8421 4.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0190 -46.7692 -39.9672 -0.8697 1.4324 -2.2933

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