GENERAL INFO

Title: 000257757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N8O4S2
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: -2229.39854749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5954 -4.5102 -9.6130 10.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5195 -154.4270 -219.3939 6.1865 3.6372 14.6028

JOB |

Energies

Energy Value Units
SCF Done: -2229.39856705 Eh
Zero-point correction 0.353008 Eh
Thermal correction to Energy 0.385190 Eh
Thermal correction to Enthalpy 0.386134 Eh
Thermal correction to Gibbs Free Energy 0.284306 Eh
Sum of electronic and zero-point Energies -2229.045559 Eh
Sum of electronic and thermal Energies -2229.013377 Eh
Sum of electronic and thermal Enthalpies -2229.012433 Eh
Sum of electronic and thermal Free Energies -2229.114261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 8.9330 5.7444 10.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5833 -153.1730 -210.4922 -6.9164 -0.2751 -17.9819

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