GENERAL INFO

Title: 000134635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -436.494083710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6274 1.8868 -0.1600 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7847 -52.2832 -46.1243 14.8871 -0.8084 0.7692

JOB |

Energies

Energy Value Units
SCF Done: -436.494091323 Eh
Zero-point correction 0.111406 Eh
Thermal correction to Energy 0.120191 Eh
Thermal correction to Enthalpy 0.121135 Eh
Thermal correction to Gibbs Free Energy 0.076772 Eh
Sum of electronic and zero-point Energies -436.382685 Eh
Sum of electronic and thermal Energies -436.373900 Eh
Sum of electronic and thermal Enthalpies -436.372956 Eh
Sum of electronic and thermal Free Energies -436.417320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5243 1.9776 0.0089 2.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1726 -53.9222 -46.0551 -14.1800 0.0041 0.0006

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