GENERAL INFO

Title: 000011521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -437.674693804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6396 -1.6834 1.0692 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9738 -49.7332 -47.7101 -2.8880 4.9073 0.6056

JOB |

Energies

Energy Value Units
SCF Done: -437.674695012 Eh
Zero-point correction 0.135507 Eh
Thermal correction to Energy 0.145597 Eh
Thermal correction to Enthalpy 0.146541 Eh
Thermal correction to Gibbs Free Energy 0.099362 Eh
Sum of electronic and zero-point Energies -437.539188 Eh
Sum of electronic and thermal Energies -437.529098 Eh
Sum of electronic and thermal Enthalpies -437.528154 Eh
Sum of electronic and thermal Free Energies -437.575333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -1.7639 1.0776 2.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7357 -50.3751 -47.7689 -2.6484 4.9075 1.0115

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