GENERAL INFO

Title: 000006572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3537
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: -246.942940692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2990 0.0018 1.7947 2.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5029 -25.3341 -29.0416 2.3453 -0.6552 1.6204

JOB |

Energies

Energy Value Units
SCF Done: -246.942942352 Eh
Zero-point correction 0.076261 Eh
Thermal correction to Energy 0.082092 Eh
Thermal correction to Enthalpy 0.083036 Eh
Thermal correction to Gibbs Free Energy 0.047608 Eh
Sum of electronic and zero-point Energies -246.866681 Eh
Sum of electronic and thermal Energies -246.860850 Eh
Sum of electronic and thermal Enthalpies -246.859906 Eh
Sum of electronic and thermal Free Energies -246.895334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2702 0.1603 1.8240 2.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0056 -25.4574 -29.1909 2.9829 -0.2092 1.4716

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