GENERAL INFO

Title: 000006350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -169.602883052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 0.0792 0.0000 0.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0871 -18.6029 -19.2109 3.2091 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -169.602885749 Eh
Zero-point correction 0.042656 Eh
Thermal correction to Energy 0.046239 Eh
Thermal correction to Enthalpy 0.047183 Eh
Thermal correction to Gibbs Free Energy 0.018259 Eh
Sum of electronic and zero-point Energies -169.560230 Eh
Sum of electronic and thermal Energies -169.556647 Eh
Sum of electronic and thermal Enthalpies -169.555703 Eh
Sum of electronic and thermal Free Energies -169.584627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 -0.0214 0.0000 0.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0069 -19.6681 -19.2109 -1.4849 0.0000 0.0000

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