GENERAL INFO

Title: 000069248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42483
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: -475.767199413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6264 0.6782 -0.0736 1.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1593 -56.9452 -53.6223 3.6350 -1.0831 -1.5486

JOB |

Energies

Energy Value Units
SCF Done: -475.767249659 Eh
Zero-point correction 0.143658 Eh
Thermal correction to Energy 0.152678 Eh
Thermal correction to Enthalpy 0.153622 Eh
Thermal correction to Gibbs Free Energy 0.109367 Eh
Sum of electronic and zero-point Energies -475.623592 Eh
Sum of electronic and thermal Energies -475.614572 Eh
Sum of electronic and thermal Enthalpies -475.613628 Eh
Sum of electronic and thermal Free Energies -475.657883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5490 -0.8442 0.0039 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8306 -58.2664 -51.9282 1.2903 3.6884 0.2028

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