GENERAL INFO

Title: 000000713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2369
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -169.684739951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2616 -0.8699 -0.0002 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1692 -14.9704 -19.0645 -1.1745 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -169.684739871 Eh
Zero-point correction 0.044888 Eh
Thermal correction to Energy 0.048361 Eh
Thermal correction to Enthalpy 0.049305 Eh
Thermal correction to Gibbs Free Energy 0.020569 Eh
Sum of electronic and zero-point Energies -169.639852 Eh
Sum of electronic and thermal Energies -169.636379 Eh
Sum of electronic and thermal Enthalpies -169.635435 Eh
Sum of electronic and thermal Free Energies -169.664170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2535 0.9088 0.0002 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9611 -14.9880 -19.0645 1.2719 -0.0008 0.0004

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