GENERAL INFO

Title: 000164861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104097
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: -475.783149179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9713 -2.5207 0.4947 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7332 -60.4474 -50.7479 -14.3238 -3.9500 -3.7520

JOB |

Energies

Energy Value Units
SCF Done: -475.783157622 Eh
Zero-point correction 0.140955 Eh
Thermal correction to Energy 0.150849 Eh
Thermal correction to Enthalpy 0.151793 Eh
Thermal correction to Gibbs Free Energy 0.103849 Eh
Sum of electronic and zero-point Energies -475.642203 Eh
Sum of electronic and thermal Energies -475.632309 Eh
Sum of electronic and thermal Enthalpies -475.631365 Eh
Sum of electronic and thermal Free Energies -475.679309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4063 2.1723 -0.9194 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5264 -57.8984 -50.0557 15.2632 1.3183 -2.4533

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