GENERAL INFO

Title: 000178119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 2
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: -361.393616242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7611 2.2743 1.2031 5.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9319 -38.7965 -41.6541 1.8267 -1.5342 -2.5503

JOB |

Energies

Energy Value Units
SCF Done: -361.393672727 Eh
Zero-point correction 0.112280 Eh
Thermal correction to Energy 0.118894 Eh
Thermal correction to Enthalpy 0.119838 Eh
Thermal correction to Gibbs Free Energy 0.081698 Eh
Sum of electronic and zero-point Energies -361.281393 Eh
Sum of electronic and thermal Energies -361.274779 Eh
Sum of electronic and thermal Enthalpies -361.273835 Eh
Sum of electronic and thermal Free Energies -361.311975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7269 1.9107 1.8154 5.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7163 -38.5757 -41.6438 1.3262 -0.6713 -2.8483

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