GENERAL INFO

Title: 000008011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5638
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: -246.941896028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2723 3.6542 -1.5767 5.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1594 -30.6144 -26.0201 -0.3653 1.8997 1.5253

JOB |

Energies

Energy Value Units
SCF Done: -246.941909252 Eh
Zero-point correction 0.077086 Eh
Thermal correction to Energy 0.082783 Eh
Thermal correction to Enthalpy 0.083727 Eh
Thermal correction to Gibbs Free Energy 0.048224 Eh
Sum of electronic and zero-point Energies -246.864823 Eh
Sum of electronic and thermal Energies -246.859127 Eh
Sum of electronic and thermal Enthalpies -246.858183 Eh
Sum of electronic and thermal Free Energies -246.893685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 3.7861 1.6288 5.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1229 -30.8048 -26.2737 -0.8838 1.9100 -1.6887

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