GENERAL INFO

Title: sm6-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H10NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -400.314967751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9100 -0.5837 -1.2243 8.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4766 -38.7973 -33.5988 -2.6267 -0.7201 1.9467

JOB |

Energies

Energy Value Units
SCF Done: -400.314967751 Eh
Zero-point correction 0.142981 Eh
Thermal correction to Energy 0.153529 Eh
Thermal correction to Enthalpy 0.154473 Eh
Thermal correction to Gibbs Free Energy 0.106544 Eh
Sum of electronic and zero-point Energies -400.171986 Eh
Sum of electronic and thermal Energies -400.161439 Eh
Sum of electronic and thermal Enthalpies -400.160495 Eh
Sum of electronic and thermal Free Energies -400.208424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9100 -0.5837 -1.2243 8.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4766 -38.7973 -33.5988 -2.6267 -0.7201 1.9467

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