GENERAL INFO

Title: 000101445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -245.722565657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0422 4.0813 0.0004 4.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5589 -28.4174 -30.3323 5.6635 -0.0007 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -245.722566369 Eh
Zero-point correction 0.054042 Eh
Thermal correction to Energy 0.059236 Eh
Thermal correction to Enthalpy 0.060180 Eh
Thermal correction to Gibbs Free Energy 0.026151 Eh
Sum of electronic and zero-point Energies -245.668525 Eh
Sum of electronic and thermal Energies -245.663330 Eh
Sum of electronic and thermal Enthalpies -245.662386 Eh
Sum of electronic and thermal Free Energies -245.696416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 4.1240 0.0004 4.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8945 -29.4553 -30.3323 4.9320 -0.0006 0.0006

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