GENERAL INFO

Title: 000096991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 8 O 2 S 2
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: -2042.75568418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8428 -4.4093 -4.9485 7.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4378 -184.7445 -181.5566 0.0419 -8.5675 0.7900

JOB |

Energies

Energy Value Units
SCF Done: -2042.75568093 Eh
Zero-point correction 0.374933 Eh
Thermal correction to Energy 0.402036 Eh
Thermal correction to Enthalpy 0.402980 Eh
Thermal correction to Gibbs Free Energy 0.316435 Eh
Sum of electronic and zero-point Energies -2042.380748 Eh
Sum of electronic and thermal Energies -2042.353645 Eh
Sum of electronic and thermal Enthalpies -2042.352701 Eh
Sum of electronic and thermal Free Energies -2042.439246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 7.0172 -0.7434 7.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7015 -177.7141 -183.2604 -0.8379 3.1728 -2.7287

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