GENERAL INFO

Title: 000227996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO3
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: -436.546539711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4812 0.8045 0.0005 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2012 -50.1634 -46.0446 -3.4463 0.0021 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -436.546543304 Eh
Zero-point correction 0.114301 Eh
Thermal correction to Energy 0.123205 Eh
Thermal correction to Enthalpy 0.124149 Eh
Thermal correction to Gibbs Free Energy 0.079563 Eh
Sum of electronic and zero-point Energies -436.432242 Eh
Sum of electronic and thermal Energies -436.423338 Eh
Sum of electronic and thermal Enthalpies -436.422394 Eh
Sum of electronic and thermal Free Energies -436.466980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4923 -0.7398 -0.0006 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0272 -50.2871 -46.0446 3.3252 -0.0031 0.0005

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