GENERAL INFO

Title: 000174634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 N 2 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: -304.633496027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0769 2.0275 -0.3353 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2507 -32.3574 -34.8530 4.8264 2.4534 0.3313

JOB |

Energies

Energy Value Units
SCF Done: -304.633508838 Eh
Zero-point correction 0.140194 Eh
Thermal correction to Energy 0.147998 Eh
Thermal correction to Enthalpy 0.148942 Eh
Thermal correction to Gibbs Free Energy 0.108750 Eh
Sum of electronic and zero-point Energies -304.493315 Eh
Sum of electronic and thermal Energies -304.485511 Eh
Sum of electronic and thermal Enthalpies -304.484567 Eh
Sum of electronic and thermal Free Energies -304.524759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8144 2.2808 -0.2075 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3638 -33.9277 -35.0654 7.1626 3.4181 -0.3661

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