GENERAL INFO

Title: 000006595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3515
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: -286.231688994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9635 3.8521 -0.0009 4.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4614 -32.6462 -38.5976 -6.4371 -0.0004 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -286.231697096 Eh
Zero-point correction 0.105760 Eh
Thermal correction to Energy 0.112449 Eh
Thermal correction to Enthalpy 0.113393 Eh
Thermal correction to Gibbs Free Energy 0.075530 Eh
Sum of electronic and zero-point Energies -286.125937 Eh
Sum of electronic and thermal Energies -286.119248 Eh
Sum of electronic and thermal Enthalpies -286.118304 Eh
Sum of electronic and thermal Free Energies -286.156168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8506 -3.9077 -0.0004 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1518 -33.6150 -38.5976 6.6898 0.0006 -0.0001

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