GENERAL INFO

Title: 000025917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -438.667203424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3157 -2.0390 -1.8870 5.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7324 -53.3226 -52.7659 -5.2156 -4.9346 -2.0713

JOB |

Energies

Energy Value Units
SCF Done: -438.667198343 Eh
Zero-point correction 0.141112 Eh
Thermal correction to Energy 0.151639 Eh
Thermal correction to Enthalpy 0.152583 Eh
Thermal correction to Gibbs Free Energy 0.103737 Eh
Sum of electronic and zero-point Energies -438.526086 Eh
Sum of electronic and thermal Energies -438.515559 Eh
Sum of electronic and thermal Enthalpies -438.514615 Eh
Sum of electronic and thermal Free Energies -438.563461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2735 -2.3938 1.5600 5.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3069 -54.1485 -52.3380 6.5839 -4.4773 2.1505

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