GENERAL INFO

Title: 000138256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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: -244.521682994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 -2.2185 0.0010 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9664 -24.8197 -28.3231 -0.6480 0.0003 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -244.521682752 Eh
Zero-point correction 0.030802 Eh
Thermal correction to Energy 0.035524 Eh
Thermal correction to Enthalpy 0.036468 Eh
Thermal correction to Gibbs Free Energy 0.003265 Eh
Sum of electronic and zero-point Energies -244.490881 Eh
Sum of electronic and thermal Energies -244.486159 Eh
Sum of electronic and thermal Enthalpies -244.485215 Eh
Sum of electronic and thermal Free Energies -244.518417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6091 2.2532 0.0000 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2942 -24.9232 -28.3231 -1.0201 -0.0001 0.0001

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