GENERAL INFO

Title: 000093025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 3
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: -437.637636139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 -2.7929 0.0996 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8966 -48.4705 -47.4040 3.2526 0.4645 0.2330

JOB |

Energies

Energy Value Units
SCF Done: -437.637601289 Eh
Zero-point correction 0.135484 Eh
Thermal correction to Energy 0.144604 Eh
Thermal correction to Enthalpy 0.145549 Eh
Thermal correction to Gibbs Free Energy 0.101169 Eh
Sum of electronic and zero-point Energies -437.502118 Eh
Sum of electronic and thermal Energies -437.492997 Eh
Sum of electronic and thermal Enthalpies -437.492053 Eh
Sum of electronic and thermal Free Energies -437.536432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 2.8600 0.5839 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3427 -48.2280 -47.4661 -2.2744 -1.5064 -0.1221

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