GENERAL INFO

Title: 000150779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99727
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: -475.765164189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1155 1.6236 2.7453 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3992 -54.5051 -56.7095 2.4528 -3.0267 2.9489

JOB |

Energies

Energy Value Units
SCF Done: -475.765157193 Eh
Zero-point correction 0.143912 Eh
Thermal correction to Energy 0.152840 Eh
Thermal correction to Enthalpy 0.153785 Eh
Thermal correction to Gibbs Free Energy 0.109468 Eh
Sum of electronic and zero-point Energies -475.621246 Eh
Sum of electronic and thermal Energies -475.612317 Eh
Sum of electronic and thermal Enthalpies -475.611373 Eh
Sum of electronic and thermal Free Energies -475.655690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 1.4131 2.9174 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8319 -55.0465 -56.1546 2.9175 -3.2750 2.7989

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