GENERAL INFO

Title: 000236712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO3
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: -437.724550168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3293 -3.0791 -2.1451 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3565 -43.0324 -50.1891 1.5359 1.5818 0.3207

JOB |

Energies

Energy Value Units
SCF Done: -437.724554078 Eh
Zero-point correction 0.136929 Eh
Thermal correction to Energy 0.146260 Eh
Thermal correction to Enthalpy 0.147204 Eh
Thermal correction to Gibbs Free Energy 0.102063 Eh
Sum of electronic and zero-point Energies -437.587625 Eh
Sum of electronic and thermal Energies -437.578294 Eh
Sum of electronic and thermal Enthalpies -437.577350 Eh
Sum of electronic and thermal Free Energies -437.622491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5508 3.9389 0.1732 3.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4482 -44.3787 -48.6279 1.2703 -1.9484 -2.0627

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