GENERAL INFO

Title: 000026062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17201
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: -437.712781156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 -1.5759 -0.5038 1.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7915 -50.4662 -48.2876 -7.4824 4.3414 1.0325

JOB |

Energies

Energy Value Units
SCF Done: -437.712772487 Eh
Zero-point correction 0.136451 Eh
Thermal correction to Energy 0.146050 Eh
Thermal correction to Enthalpy 0.146994 Eh
Thermal correction to Gibbs Free Energy 0.101314 Eh
Sum of electronic and zero-point Energies -437.576322 Eh
Sum of electronic and thermal Energies -437.566722 Eh
Sum of electronic and thermal Enthalpies -437.565778 Eh
Sum of electronic and thermal Free Energies -437.611458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4506 -1.6241 0.3394 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1037 -50.3908 -48.8992 6.8909 4.7401 -1.7080

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