GENERAL INFO

Title: 000292050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO3
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: -475.806734906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3192 1.9448 2.5691 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9880 -58.2002 -54.8608 -9.8736 -2.6417 1.2035

JOB |

Energies

Energy Value Units
SCF Done: -475.806756324 Eh
Zero-point correction 0.142484 Eh
Thermal correction to Energy 0.152777 Eh
Thermal correction to Enthalpy 0.153721 Eh
Thermal correction to Gibbs Free Energy 0.105202 Eh
Sum of electronic and zero-point Energies -475.664272 Eh
Sum of electronic and thermal Energies -475.653979 Eh
Sum of electronic and thermal Enthalpies -475.653035 Eh
Sum of electronic and thermal Free Energies -475.701554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4068 -2.1628 2.3383 3.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0884 -58.9423 -54.6005 -9.0980 1.8211 -1.8046

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