GENERAL INFO

Title: 000140060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 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: -323.307481756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -5.6524 0.0006 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7424 -37.4666 -36.9372 4.2953 0.0285 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -323.307481771 Eh
Zero-point correction 0.103771 Eh
Thermal correction to Energy 0.110272 Eh
Thermal correction to Enthalpy 0.111216 Eh
Thermal correction to Gibbs Free Energy 0.073424 Eh
Sum of electronic and zero-point Energies -323.203710 Eh
Sum of electronic and thermal Energies -323.197210 Eh
Sum of electronic and thermal Enthalpies -323.196265 Eh
Sum of electronic and thermal Free Energies -323.234057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -5.6546 0.0082 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6470 -38.3755 -36.9372 4.4449 0.0245 0.0075

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