GENERAL INFO

Title: 000201649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -2081.99349116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0150 -200.0593 -189.9018 -5.4632 -7.4951 -0.0512

JOB |

Energies

Energy Value Units
SCF Done: -2081.99350994 Eh
Zero-point correction 0.402237 Eh
Thermal correction to Energy 0.431454 Eh
Thermal correction to Enthalpy 0.432398 Eh
Thermal correction to Gibbs Free Energy 0.336418 Eh
Sum of electronic and zero-point Energies -2081.591273 Eh
Sum of electronic and thermal Energies -2081.562056 Eh
Sum of electronic and thermal Enthalpies -2081.561112 Eh
Sum of electronic and thermal Free Energies -2081.657092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.2571 -199.6182 -190.0929 -5.8794 -5.1186 1.9187

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