GENERAL INFO

Title: 000000276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -244.282336496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -4.2705 -0.0023 4.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0700 -26.5356 -25.8302 0.0057 0.0000 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -244.282336507 Eh
Zero-point correction 0.035737 Eh
Thermal correction to Energy 0.039435 Eh
Thermal correction to Enthalpy 0.040379 Eh
Thermal correction to Gibbs Free Energy 0.009786 Eh
Sum of electronic and zero-point Energies -244.246599 Eh
Sum of electronic and thermal Energies -244.242901 Eh
Sum of electronic and thermal Enthalpies -244.241957 Eh
Sum of electronic and thermal Free Energies -244.272550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 -4.5802 0.0000 4.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8302 -27.1063 -33.0700 0.0004 0.0000 0.0000

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