GENERAL INFO

Title: 000159844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96386
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: -244.713902322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 1.3164 -0.0002 1.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1305 -23.9527 -24.6656 5.1941 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -244.713905498 Eh
Zero-point correction 0.046605 Eh
Thermal correction to Energy 0.050935 Eh
Thermal correction to Enthalpy 0.051879 Eh
Thermal correction to Gibbs Free Energy 0.020268 Eh
Sum of electronic and zero-point Energies -244.667301 Eh
Sum of electronic and thermal Energies -244.662970 Eh
Sum of electronic and thermal Enthalpies -244.662026 Eh
Sum of electronic and thermal Free Energies -244.693638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5887 -1.1842 0.0002 1.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5090 -27.5415 -24.6657 -0.6054 0.0003 -0.0001

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