GENERAL INFO

Title: 000123293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -244.734873343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8827 -0.0326 0.0194 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7457 -26.9993 -21.6170 -0.0383 0.0991 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -244.734873298 Eh
Zero-point correction 0.047833 Eh
Thermal correction to Energy 0.052247 Eh
Thermal correction to Enthalpy 0.053192 Eh
Thermal correction to Gibbs Free Energy 0.020566 Eh
Sum of electronic and zero-point Energies -244.687041 Eh
Sum of electronic and thermal Energies -244.682626 Eh
Sum of electronic and thermal Enthalpies -244.681682 Eh
Sum of electronic and thermal Free Energies -244.714308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8828 -0.0186 0.0282 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2385 -26.9995 -21.6165 -0.0156 0.1021 -0.0003

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