GENERAL INFO

Title: 000127889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -378.514782894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6522 -0.8842 2.1389 5.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1832 -43.4586 -41.9263 1.9346 0.2077 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -378.514770826 Eh
Zero-point correction 0.120883 Eh
Thermal correction to Energy 0.129219 Eh
Thermal correction to Enthalpy 0.130163 Eh
Thermal correction to Gibbs Free Energy 0.086713 Eh
Sum of electronic and zero-point Energies -378.393888 Eh
Sum of electronic and thermal Energies -378.385552 Eh
Sum of electronic and thermal Enthalpies -378.384608 Eh
Sum of electronic and thermal Free Energies -378.428057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6437 -1.2878 1.9439 5.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6453 -42.7606 -42.9715 1.6397 1.0677 -0.8380

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