GENERAL INFO

Title: 000050614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 7 O 8 S 4
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: -3232.92592475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6032 0.0356 5.8025 6.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4796 -214.7347 -263.3768 -21.7107 -20.5713 -1.8161

JOB |

Energies

Energy Value Units
SCF Done: -3232.92590320 Eh
Zero-point correction 0.353342 Eh
Thermal correction to Energy 0.389185 Eh
Thermal correction to Enthalpy 0.390129 Eh
Thermal correction to Gibbs Free Energy 0.281533 Eh
Sum of electronic and zero-point Energies -3232.572561 Eh
Sum of electronic and thermal Energies -3232.536718 Eh
Sum of electronic and thermal Enthalpies -3232.535774 Eh
Sum of electronic and thermal Free Energies -3232.644370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8314 1.1703 5.5726 6.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5993 -218.3799 -258.4264 -24.8688 -20.2488 -10.0150

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