GENERAL INFO

Title: 000020951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14675
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: -361.270940541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3148 1.2205 -0.0006 4.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0765 -36.7607 -46.5106 -2.6405 0.0021 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -361.270939785 Eh
Zero-point correction 0.107467 Eh
Thermal correction to Energy 0.114830 Eh
Thermal correction to Enthalpy 0.115774 Eh
Thermal correction to Gibbs Free Energy 0.075895 Eh
Sum of electronic and zero-point Energies -361.163472 Eh
Sum of electronic and thermal Energies -361.156110 Eh
Sum of electronic and thermal Enthalpies -361.155166 Eh
Sum of electronic and thermal Free Energies -361.195044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3090 1.2406 -0.0009 4.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3359 -36.8700 -46.5106 -2.8622 0.0032 -0.0096

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