GENERAL INFO

Title: 000223413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO2
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: -361.375105117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7537 0.6070 -1.2355 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2960 -46.0214 -40.8946 9.9019 2.0016 0.4964

JOB |

Energies

Energy Value Units
SCF Done: -361.375094907 Eh
Zero-point correction 0.111386 Eh
Thermal correction to Energy 0.118349 Eh
Thermal correction to Enthalpy 0.119293 Eh
Thermal correction to Gibbs Free Energy 0.080025 Eh
Sum of electronic and zero-point Energies -361.263709 Eh
Sum of electronic and thermal Energies -361.256746 Eh
Sum of electronic and thermal Enthalpies -361.255802 Eh
Sum of electronic and thermal Free Energies -361.295070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7152 -0.7542 1.2394 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2901 -47.0601 -40.5785 -9.5176 -2.3893 0.3151

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