GENERAL INFO

Title: 000047410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30218
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: -513.826849382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3563 1.1773 1.9859 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7313 -60.2011 -64.3096 -3.9829 -2.5803 -4.0001

JOB |

Energies

Energy Value Units
SCF Done: -513.826855122 Eh
Zero-point correction 0.148121 Eh
Thermal correction to Energy 0.158530 Eh
Thermal correction to Enthalpy 0.159474 Eh
Thermal correction to Gibbs Free Energy 0.110443 Eh
Sum of electronic and zero-point Energies -513.678734 Eh
Sum of electronic and thermal Energies -513.668325 Eh
Sum of electronic and thermal Enthalpies -513.667381 Eh
Sum of electronic and thermal Free Energies -513.716412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6146 -2.1358 0.0051 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1824 -66.0993 -58.0329 7.3075 0.0120 -0.0109

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