GENERAL INFO

Title: 000010602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 3 O 6
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: -653.273736051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0036 -1.8325 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7561 -60.7178 -60.3497 0.0060 0.0019 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -653.273734674 Eh
Zero-point correction 0.048471 Eh
Thermal correction to Energy 0.057115 Eh
Thermal correction to Enthalpy 0.058060 Eh
Thermal correction to Gibbs Free Energy 0.013346 Eh
Sum of electronic and zero-point Energies -653.225264 Eh
Sum of electronic and thermal Energies -653.216619 Eh
Sum of electronic and thermal Enthalpies -653.215675 Eh
Sum of electronic and thermal Free Energies -653.260388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 -1.8324 1.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7567 -60.7173 -60.3721 -0.0007 -0.0011 0.0167

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