GENERAL INFO

Title: 000146522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78622
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: -248.102571457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 -0.7594 0.0559 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8972 -29.6756 -30.6581 -1.2808 -3.8055 -1.6771

JOB |

Energies

Energy Value Units
SCF Done: -248.102567943 Eh
Zero-point correction 0.099808 Eh
Thermal correction to Energy 0.105421 Eh
Thermal correction to Enthalpy 0.106365 Eh
Thermal correction to Gibbs Free Energy 0.071184 Eh
Sum of electronic and zero-point Energies -248.002760 Eh
Sum of electronic and thermal Energies -247.997147 Eh
Sum of electronic and thermal Enthalpies -247.996203 Eh
Sum of electronic and thermal Free Energies -248.031384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9138 -0.7886 0.2474 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4755 -29.4068 -30.0433 -1.0987 -3.1439 -1.2650

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