GENERAL INFO

Title: 000032740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -475.752750891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 2.0351 3.3590 3.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4964 -51.3552 -56.1912 -4.0468 -7.1508 -0.3261

JOB |

Energies

Energy Value Units
SCF Done: -475.752776916 Eh
Zero-point correction 0.141934 Eh
Thermal correction to Energy 0.152290 Eh
Thermal correction to Enthalpy 0.153234 Eh
Thermal correction to Gibbs Free Energy 0.104931 Eh
Sum of electronic and zero-point Energies -475.610843 Eh
Sum of electronic and thermal Energies -475.600487 Eh
Sum of electronic and thermal Enthalpies -475.599543 Eh
Sum of electronic and thermal Free Energies -475.647846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 -0.8924 -3.8244 3.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6931 -52.7430 -54.7936 -3.0247 -7.8818 -1.4205

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