GENERAL INFO

Title: 000078347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 6 O 9
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: -1660.60842576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8261 -0.0020 0.0002 3.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1167 -204.5945 -172.9950 0.0001 -0.0040 13.1352

JOB |

Energies

Energy Value Units
SCF Done: -1660.60845497 Eh
Zero-point correction 0.335226 Eh
Thermal correction to Energy 0.365239 Eh
Thermal correction to Enthalpy 0.366184 Eh
Thermal correction to Gibbs Free Energy 0.270069 Eh
Sum of electronic and zero-point Energies -1660.273229 Eh
Sum of electronic and thermal Energies -1660.243216 Eh
Sum of electronic and thermal Enthalpies -1660.242271 Eh
Sum of electronic and thermal Free Energies -1660.338386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8264 -0.0036 -0.0001 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0791 -196.7943 -180.7908 -0.0177 0.0130 -18.9263

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