GENERAL INFO

Title: 000007345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4501
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: -475.809605973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1433 1.6923 0.7121 2.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3839 -59.0229 -52.2962 -9.1604 -3.5021 -1.3125

JOB |

Energies

Energy Value Units
SCF Done: -475.809596044 Eh
Zero-point correction 0.141803 Eh
Thermal correction to Energy 0.152108 Eh
Thermal correction to Enthalpy 0.153052 Eh
Thermal correction to Gibbs Free Energy 0.105533 Eh
Sum of electronic and zero-point Energies -475.667793 Eh
Sum of electronic and thermal Energies -475.657488 Eh
Sum of electronic and thermal Enthalpies -475.656544 Eh
Sum of electronic and thermal Free Energies -475.704063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0024 -1.6110 1.1661 2.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1001 -58.8535 -53.8582 -7.8172 4.5879 3.2751

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