GENERAL INFO

Title: 000020553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 1
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: -286.194994636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9939 1.2886 1.7318 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4282 -40.0791 -35.2159 -7.3825 -1.8962 2.3036

JOB |

Energies

Energy Value Units
SCF Done: -286.194996992 Eh
Zero-point correction 0.104373 Eh
Thermal correction to Energy 0.111532 Eh
Thermal correction to Enthalpy 0.112476 Eh
Thermal correction to Gibbs Free Energy 0.073490 Eh
Sum of electronic and zero-point Energies -286.090624 Eh
Sum of electronic and thermal Energies -286.083465 Eh
Sum of electronic and thermal Enthalpies -286.082521 Eh
Sum of electronic and thermal Free Energies -286.121507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5718 1.7704 1.7406 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1320 -43.9669 -35.3359 -6.3087 -2.6408 1.5263

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