GENERAL INFO

Title: 000006582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -248.192382950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1080 -3.9298 0.5980 4.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2630 -32.6197 -31.2856 1.4907 -0.0907 0.5114

JOB |

Energies

Energy Value Units
SCF Done: -248.192377112 Eh
Zero-point correction 0.100265 Eh
Thermal correction to Energy 0.106670 Eh
Thermal correction to Enthalpy 0.107614 Eh
Thermal correction to Gibbs Free Energy 0.070429 Eh
Sum of electronic and zero-point Energies -248.092112 Eh
Sum of electronic and thermal Energies -248.085707 Eh
Sum of electronic and thermal Enthalpies -248.084763 Eh
Sum of electronic and thermal Free Energies -248.121948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8369 -4.0408 -0.0033 4.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1622 -33.4911 -31.1719 1.2874 -0.0036 0.0009

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