GENERAL INFO

Title: 000008022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5627
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: -246.974699246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5477 -1.5600 -0.0108 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1849 -28.6785 -28.8072 -0.6395 -0.0112 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -246.974682417 Eh
Zero-point correction 0.077357 Eh
Thermal correction to Energy 0.083346 Eh
Thermal correction to Enthalpy 0.084290 Eh
Thermal correction to Gibbs Free Energy 0.047384 Eh
Sum of electronic and zero-point Energies -246.897325 Eh
Sum of electronic and thermal Energies -246.891337 Eh
Sum of electronic and thermal Enthalpies -246.890393 Eh
Sum of electronic and thermal Free Energies -246.927298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7065 1.1323 0.0023 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8319 -28.6185 -28.8072 0.0483 0.0119 -0.0008

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