GENERAL INFO

Title: sm0-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338139
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: -400.333357113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 -0.6591 0.2171 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.3836 -31.5555 -39.7802 -5.6900 1.7681 2.4998

JOB |

Energies

Energy Value Units
SCF Done: -400.333357113 Eh
Zero-point correction 0.143680 Eh
Thermal correction to Energy 0.153613 Eh
Thermal correction to Enthalpy 0.154557 Eh
Thermal correction to Gibbs Free Energy 0.107894 Eh
Sum of electronic and zero-point Energies -400.189677 Eh
Sum of electronic and thermal Energies -400.179744 Eh
Sum of electronic and thermal Enthalpies -400.178800 Eh
Sum of electronic and thermal Free Energies -400.225463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 -0.6591 0.2171 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.3836 -31.5555 -39.7802 -5.6900 1.7681 2.4998

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