GENERAL INFO

Title: 000107853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84714
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: -323.315047863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 -2.8366 -0.1193 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4990 -32.5377 -34.0795 2.3388 2.2959 -0.5429

JOB |

Energies

Energy Value Units
SCF Done: -323.315042821 Eh
Zero-point correction 0.104565 Eh
Thermal correction to Energy 0.111728 Eh
Thermal correction to Enthalpy 0.112672 Eh
Thermal correction to Gibbs Free Energy 0.072990 Eh
Sum of electronic and zero-point Energies -323.210478 Eh
Sum of electronic and thermal Energies -323.203315 Eh
Sum of electronic and thermal Enthalpies -323.202371 Eh
Sum of electronic and thermal Free Energies -323.242053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1322 2.9004 -0.0209 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5042 -33.1417 -33.8944 3.3278 -1.6966 0.5352

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