GENERAL INFO

Title: 000097508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 5
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: -664.163035977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 0.1545 5.1463 5.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3414 -70.6725 -73.9158 6.5574 -5.5501 4.7064

JOB |

Energies

Energy Value Units
SCF Done: -664.163013800 Eh
Zero-point correction 0.155157 Eh
Thermal correction to Energy 0.168436 Eh
Thermal correction to Enthalpy 0.169381 Eh
Thermal correction to Gibbs Free Energy 0.112255 Eh
Sum of electronic and zero-point Energies -664.007857 Eh
Sum of electronic and thermal Energies -663.994577 Eh
Sum of electronic and thermal Enthalpies -663.993633 Eh
Sum of electronic and thermal Free Energies -664.050759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -0.0368 -5.1732 5.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2650 -70.0664 -74.9929 -6.8683 4.6116 5.0613

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