GENERAL INFO

Title: 000025098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 3
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: -513.865935507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3410 -0.1706 -0.1392 4.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9533 -57.8443 -57.6578 7.3610 2.6017 -4.1216

JOB |

Energies

Energy Value Units
SCF Done: -513.865948352 Eh
Zero-point correction 0.150089 Eh
Thermal correction to Energy 0.159727 Eh
Thermal correction to Enthalpy 0.160672 Eh
Thermal correction to Gibbs Free Energy 0.113948 Eh
Sum of electronic and zero-point Energies -513.715860 Eh
Sum of electronic and thermal Energies -513.706221 Eh
Sum of electronic and thermal Enthalpies -513.705277 Eh
Sum of electronic and thermal Free Energies -513.752000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3452 -0.1008 0.0289 4.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1202 -57.9005 -57.9835 -7.4003 2.9656 4.3625

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