GENERAL INFO

Title: 000247818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO2
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: -399.405896386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9404 -2.2373 0.0582 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9372 -43.9582 -53.5945 -7.8283 -6.6749 -2.3950

JOB |

Energies

Energy Value Units
SCF Done: -399.405890980 Eh
Zero-point correction 0.113605 Eh
Thermal correction to Energy 0.122936 Eh
Thermal correction to Enthalpy 0.123880 Eh
Thermal correction to Gibbs Free Energy 0.077971 Eh
Sum of electronic and zero-point Energies -399.292286 Eh
Sum of electronic and thermal Energies -399.282955 Eh
Sum of electronic and thermal Enthalpies -399.282011 Eh
Sum of electronic and thermal Free Energies -399.327920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2828 -1.8475 -2.2431 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8402 -55.0643 -47.5410 10.2392 2.1169 1.5239

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