GENERAL INFO

Title: 000011737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6980
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: -303.478372354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5121 4.0220 -0.0187 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6889 -34.8541 -38.4944 6.0035 -0.0320 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -303.478352141 Eh
Zero-point correction 0.116803 Eh
Thermal correction to Energy 0.124559 Eh
Thermal correction to Enthalpy 0.125503 Eh
Thermal correction to Gibbs Free Energy 0.084264 Eh
Sum of electronic and zero-point Energies -303.361549 Eh
Sum of electronic and thermal Energies -303.353793 Eh
Sum of electronic and thermal Enthalpies -303.352849 Eh
Sum of electronic and thermal Free Energies -303.394088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1074 4.2480 0.0205 4.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8030 -36.4885 -38.4943 -6.1662 -0.0330 0.0117

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