GENERAL INFO

Title: 000152174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -303.381307705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2524 -1.7733 -1.1381 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3348 -35.8430 -36.7505 -9.4849 -1.9749 1.5628

JOB |

Energies

Energy Value Units
SCF Done: -303.381304250 Eh
Zero-point correction 0.115543 Eh
Thermal correction to Energy 0.122897 Eh
Thermal correction to Enthalpy 0.123841 Eh
Thermal correction to Gibbs Free Energy 0.083658 Eh
Sum of electronic and zero-point Energies -303.265762 Eh
Sum of electronic and thermal Energies -303.258408 Eh
Sum of electronic and thermal Enthalpies -303.257463 Eh
Sum of electronic and thermal Free Energies -303.297646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2315 1.9630 0.7727 2.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3450 -35.2894 -37.3394 9.5727 0.1032 0.9078

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