GENERAL INFO

Title: 000170745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 1 O 2
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: -320.876537238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9507 1.0984 -0.6886 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1741 -30.9768 -35.5798 -2.6901 -1.4939 1.0280

JOB |

Energies

Energy Value Units
SCF Done: -320.876535208 Eh
Zero-point correction 0.059861 Eh
Thermal correction to Energy 0.064876 Eh
Thermal correction to Enthalpy 0.065820 Eh
Thermal correction to Gibbs Free Energy 0.031707 Eh
Sum of electronic and zero-point Energies -320.816674 Eh
Sum of electronic and thermal Energies -320.811659 Eh
Sum of electronic and thermal Enthalpies -320.810715 Eh
Sum of electronic and thermal Free Energies -320.844828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9237 1.2576 0.6474 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3403 -31.0689 -35.6113 2.6607 -1.4363 -0.9651

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