GENERAL INFO

Title: 000259480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O8S2
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: -2233.80843270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 8.5286 0.0058 8.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0925 -181.7490 -217.3032 -0.0111 21.9759 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -2233.80837705 Eh
Zero-point correction 0.316646 Eh
Thermal correction to Energy 0.345536 Eh
Thermal correction to Enthalpy 0.346480 Eh
Thermal correction to Gibbs Free Energy 0.251301 Eh
Sum of electronic and zero-point Energies -2233.491731 Eh
Sum of electronic and thermal Energies -2233.462841 Eh
Sum of electronic and thermal Enthalpies -2233.461897 Eh
Sum of electronic and thermal Free Energies -2233.557077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 8.5285 -0.0026 8.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5281 -182.7291 -213.8658 0.0079 21.8786 -0.0136

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