GENERAL INFO

Title: 000202180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -247.529013280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8655 -1.2273 0.0054 5.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3208 -37.6967 -33.7204 -1.1522 0.0108 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -247.529018610 Eh
Zero-point correction 0.083787 Eh
Thermal correction to Energy 0.089258 Eh
Thermal correction to Enthalpy 0.090202 Eh
Thermal correction to Gibbs Free Energy 0.055462 Eh
Sum of electronic and zero-point Energies -247.445232 Eh
Sum of electronic and thermal Energies -247.439760 Eh
Sum of electronic and thermal Enthalpies -247.438816 Eh
Sum of electronic and thermal Free Energies -247.473557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0497 2.1787 -0.0001 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6497 -38.4226 -33.7206 -2.8010 0.0005 -0.0009

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