GENERAL INFO

Title: 000014471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9302
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: -286.220167847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8118 3.8297 0.4198 3.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7251 -36.5328 -38.5171 -1.0878 -0.2262 0.1295

JOB |

Energies

Energy Value Units
SCF Done: -286.220174792 Eh
Zero-point correction 0.105366 Eh
Thermal correction to Energy 0.112328 Eh
Thermal correction to Enthalpy 0.113272 Eh
Thermal correction to Gibbs Free Energy 0.074634 Eh
Sum of electronic and zero-point Energies -286.114809 Eh
Sum of electronic and thermal Energies -286.107847 Eh
Sum of electronic and thermal Enthalpies -286.106903 Eh
Sum of electronic and thermal Free Energies -286.145541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8307 -3.8486 0.0054 3.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8493 -36.7711 -38.5233 -0.7211 -0.0062 0.0047

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