GENERAL INFO

Title: 000136721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69365
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: -246.967692302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2888 0.5990 0.0006 4.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5662 -25.0134 -29.1253 -0.1792 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -246.967691479 Eh
Zero-point correction 0.079030 Eh
Thermal correction to Energy 0.083632 Eh
Thermal correction to Enthalpy 0.084576 Eh
Thermal correction to Gibbs Free Energy 0.051693 Eh
Sum of electronic and zero-point Energies -246.888662 Eh
Sum of electronic and thermal Energies -246.884060 Eh
Sum of electronic and thermal Enthalpies -246.883116 Eh
Sum of electronic and thermal Free Energies -246.915998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2951 -0.5520 0.0006 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9584 -25.0120 -29.1253 -0.0934 0.0002 -0.0010

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