GENERAL INFO

Title: 000196511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117775
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: -475.741433070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 -1.1935 -3.0364 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7098 -43.7709 -56.5014 3.6553 -0.9595 -0.6158

JOB |

Energies

Energy Value Units
SCF Done: -475.741408124 Eh
Zero-point correction 0.142038 Eh
Thermal correction to Energy 0.151476 Eh
Thermal correction to Enthalpy 0.152420 Eh
Thermal correction to Gibbs Free Energy 0.107465 Eh
Sum of electronic and zero-point Energies -475.599370 Eh
Sum of electronic and thermal Energies -475.589933 Eh
Sum of electronic and thermal Enthalpies -475.588988 Eh
Sum of electronic and thermal Free Energies -475.633943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 0.2315 -3.2144 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3830 -46.1172 -54.8723 3.8593 0.6614 4.9033

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