GENERAL INFO

Title: 000083191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51951
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: -246.965004770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2856 3.1445 0.0000 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2555 -25.2545 -32.4686 -4.2827 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -246.965007234 Eh
Zero-point correction 0.077645 Eh
Thermal correction to Energy 0.082969 Eh
Thermal correction to Enthalpy 0.083913 Eh
Thermal correction to Gibbs Free Energy 0.049445 Eh
Sum of electronic and zero-point Energies -246.887362 Eh
Sum of electronic and thermal Energies -246.882038 Eh
Sum of electronic and thermal Enthalpies -246.881094 Eh
Sum of electronic and thermal Free Energies -246.915563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 3.1752 0.0000 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2729 -25.5190 -32.4686 4.5370 -0.0001 0.0000

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