GENERAL INFO

Title: 000223579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7NO2
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: -323.326531819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1803 -3.1740 0.6525 5.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5884 -34.3163 -36.6412 2.6226 0.3643 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -323.326525720 Eh
Zero-point correction 0.104619 Eh
Thermal correction to Energy 0.111849 Eh
Thermal correction to Enthalpy 0.112793 Eh
Thermal correction to Gibbs Free Energy 0.073122 Eh
Sum of electronic and zero-point Energies -323.221907 Eh
Sum of electronic and thermal Energies -323.214677 Eh
Sum of electronic and thermal Enthalpies -323.213733 Eh
Sum of electronic and thermal Free Energies -323.253404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1733 -3.2494 -0.0086 5.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6110 -34.7574 -36.5462 -2.2587 0.0216 -0.0058

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