GENERAL INFO

Title: 000005576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2612
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: -513.868026988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5735 -1.3253 -0.0042 2.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3246 -70.8499 -55.4349 -12.2636 -0.0226 -0.0490

JOB |

Energies

Energy Value Units
SCF Done: -513.868008908 Eh
Zero-point correction 0.147224 Eh
Thermal correction to Energy 0.157909 Eh
Thermal correction to Enthalpy 0.158853 Eh
Thermal correction to Gibbs Free Energy 0.110845 Eh
Sum of electronic and zero-point Energies -513.720785 Eh
Sum of electronic and thermal Energies -513.710100 Eh
Sum of electronic and thermal Enthalpies -513.709156 Eh
Sum of electronic and thermal Free Energies -513.757164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4267 1.4820 0.0017 2.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0052 -73.2643 -55.4352 -10.5427 0.0114 0.0036

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