GENERAL INFO

Title: 000079121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 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: -248.093104440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0726 0.0000 -0.8708 3.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7150 -28.8996 -31.8701 -0.0001 0.2556 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -248.093105445 Eh
Zero-point correction 0.097686 Eh
Thermal correction to Energy 0.104167 Eh
Thermal correction to Enthalpy 0.105111 Eh
Thermal correction to Gibbs Free Energy 0.067818 Eh
Sum of electronic and zero-point Energies -247.995420 Eh
Sum of electronic and thermal Energies -247.988938 Eh
Sum of electronic and thermal Enthalpies -247.987994 Eh
Sum of electronic and thermal Free Energies -248.025288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0858 0.0000 -0.8229 3.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2865 -28.8996 -31.8676 0.0000 -0.2955 0.0000

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