GENERAL INFO

Title: 000000844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1307
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: -475.764763987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4598 -0.4210 -0.1043 2.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0342 -45.6022 -52.4176 -1.6429 8.8698 4.3499

JOB |

Energies

Energy Value Units
SCF Done: -475.764738868 Eh
Zero-point correction 0.140969 Eh
Thermal correction to Energy 0.151243 Eh
Thermal correction to Enthalpy 0.152187 Eh
Thermal correction to Gibbs Free Energy 0.104167 Eh
Sum of electronic and zero-point Energies -475.623770 Eh
Sum of electronic and thermal Energies -475.613496 Eh
Sum of electronic and thermal Enthalpies -475.612551 Eh
Sum of electronic and thermal Free Energies -475.660571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4794 -0.2750 0.1193 2.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5490 -45.0651 -53.4615 2.4472 8.9701 -4.3261

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