GENERAL INFO

Title: 000078875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51829
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: -286.228882897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5442 3.7179 -0.6626 3.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1700 -35.7627 -38.6438 4.5243 -0.5830 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -286.228893679 Eh
Zero-point correction 0.105122 Eh
Thermal correction to Energy 0.112119 Eh
Thermal correction to Enthalpy 0.113063 Eh
Thermal correction to Gibbs Free Energy 0.073915 Eh
Sum of electronic and zero-point Energies -286.123772 Eh
Sum of electronic and thermal Energies -286.116775 Eh
Sum of electronic and thermal Enthalpies -286.115831 Eh
Sum of electronic and thermal Free Energies -286.154979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3693 -3.7976 0.0028 3.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7330 -36.7268 -38.5633 -4.4554 0.0051 0.0048

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