GENERAL INFO

Title: 000246752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO3
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: -474.600664652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 -5.1957 -0.1586 5.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0414 -57.3933 -53.4080 -7.5518 -0.2074 -0.1856

JOB |

Energies

Energy Value Units
SCF Done: -474.600664984 Eh
Zero-point correction 0.119042 Eh
Thermal correction to Energy 0.127949 Eh
Thermal correction to Enthalpy 0.128894 Eh
Thermal correction to Gibbs Free Energy 0.084313 Eh
Sum of electronic and zero-point Energies -474.481623 Eh
Sum of electronic and thermal Energies -474.472716 Eh
Sum of electronic and thermal Enthalpies -474.471771 Eh
Sum of electronic and thermal Free Energies -474.516352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1367 -5.1779 -0.0001 5.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9410 -57.9205 -53.4004 7.2952 -0.0087 0.0017

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