GENERAL INFO

Title: 000069435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41910
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: -437.715562418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3032 2.1314 -1.1256 4.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5151 -45.8006 -49.4502 -4.9383 2.5940 1.9838

JOB |

Energies

Energy Value Units
SCF Done: -437.715571190 Eh
Zero-point correction 0.135351 Eh
Thermal correction to Energy 0.145210 Eh
Thermal correction to Enthalpy 0.146154 Eh
Thermal correction to Gibbs Free Energy 0.100722 Eh
Sum of electronic and zero-point Energies -437.580221 Eh
Sum of electronic and thermal Energies -437.570361 Eh
Sum of electronic and thermal Enthalpies -437.569417 Eh
Sum of electronic and thermal Free Energies -437.614849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2730 -2.2499 -0.9731 4.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0907 -46.3031 -49.1432 -5.2571 -2.7907 -1.8577

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