GENERAL INFO

Title: 000116837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 O 10 S 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: -2874.26663517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3192 6.2088 2.5203 10.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0045 -278.6553 -237.9320 4.3953 14.5408 7.6369

JOB |

Energies

Energy Value Units
SCF Done: -2874.26662737 Eh
Zero-point correction 0.323077 Eh
Thermal correction to Energy 0.358192 Eh
Thermal correction to Enthalpy 0.359136 Eh
Thermal correction to Gibbs Free Energy 0.254630 Eh
Sum of electronic and zero-point Energies -2873.943550 Eh
Sum of electronic and thermal Energies -2873.908435 Eh
Sum of electronic and thermal Enthalpies -2873.907491 Eh
Sum of electronic and thermal Free Energies -2874.011997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4207 -6.1820 2.2333 10.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2367 -277.0847 -237.8762 3.2218 -14.7357 -9.1354

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