GENERAL INFO

Title: 000076615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48649
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: -475.786523370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5253 -3.6484 -0.5693 5.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8783 -55.2001 -52.3937 0.3541 2.1100 -0.3461

JOB |

Energies

Energy Value Units
SCF Done: -475.786526934 Eh
Zero-point correction 0.141867 Eh
Thermal correction to Energy 0.152253 Eh
Thermal correction to Enthalpy 0.153197 Eh
Thermal correction to Gibbs Free Energy 0.104165 Eh
Sum of electronic and zero-point Energies -475.644660 Eh
Sum of electronic and thermal Energies -475.634274 Eh
Sum of electronic and thermal Enthalpies -475.633330 Eh
Sum of electronic and thermal Free Energies -475.682362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8555 -3.2462 0.0243 5.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0996 -55.4211 -52.1728 2.0822 0.0491 0.0351

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