GENERAL INFO

Title: 000158291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97135
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: -437.633645194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4954 -2.3089 -0.0805 3.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5781 -43.2404 -49.9866 0.9286 -4.2632 -0.5545

JOB |

Energies

Energy Value Units
SCF Done: -437.633664224 Eh
Zero-point correction 0.135112 Eh
Thermal correction to Energy 0.144571 Eh
Thermal correction to Enthalpy 0.145515 Eh
Thermal correction to Gibbs Free Energy 0.100387 Eh
Sum of electronic and zero-point Energies -437.498552 Eh
Sum of electronic and thermal Energies -437.489094 Eh
Sum of electronic and thermal Enthalpies -437.488149 Eh
Sum of electronic and thermal Free Energies -437.533277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5367 2.2644 0.0472 3.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9686 -43.3881 -49.6871 -0.5461 3.9835 -0.9924

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