GENERAL INFO

Title: 000198423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119380
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: -303.437110899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.7538 -0.2996 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2622 -37.5182 -33.1687 -0.0014 -0.0100 -2.4088

JOB |

Energies

Energy Value Units
SCF Done: -303.437098298 Eh
Zero-point correction 0.115968 Eh
Thermal correction to Energy 0.123248 Eh
Thermal correction to Enthalpy 0.124192 Eh
Thermal correction to Gibbs Free Energy 0.084451 Eh
Sum of electronic and zero-point Energies -303.321130 Eh
Sum of electronic and thermal Energies -303.313850 Eh
Sum of electronic and thermal Enthalpies -303.312906 Eh
Sum of electronic and thermal Free Energies -303.352647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8112 -0.0052 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2623 -38.7086 -32.1080 0.0000 -0.0111 0.0136

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