GENERAL INFO

Title: 000145786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -246.897458416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 0.0413 0.0011 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0807 -28.9407 -32.6055 2.5288 -0.0039 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -246.897457921 Eh
Zero-point correction 0.075665 Eh
Thermal correction to Energy 0.081257 Eh
Thermal correction to Enthalpy 0.082201 Eh
Thermal correction to Gibbs Free Energy 0.047459 Eh
Sum of electronic and zero-point Energies -246.821793 Eh
Sum of electronic and thermal Energies -246.816201 Eh
Sum of electronic and thermal Enthalpies -246.815257 Eh
Sum of electronic and thermal Free Energies -246.849999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 0.0345 0.0011 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9527 -29.0219 -32.6055 2.4047 -0.0035 -0.0012

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