GENERAL INFO

Title: 000271038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N9O2S2
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: -2209.47455386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3410 -1.8281 -4.8852 7.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6392 -193.6557 -205.2780 1.2625 -29.0574 16.2504

JOB |

Energies

Energy Value Units
SCF Done: -2209.47451161 Eh
Zero-point correction 0.352919 Eh
Thermal correction to Energy 0.382154 Eh
Thermal correction to Enthalpy 0.383098 Eh
Thermal correction to Gibbs Free Energy 0.288713 Eh
Sum of electronic and zero-point Energies -2209.121593 Eh
Sum of electronic and thermal Energies -2209.092358 Eh
Sum of electronic and thermal Enthalpies -2209.091414 Eh
Sum of electronic and thermal Free Energies -2209.185799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1296 4.7735 -2.5750 7.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4345 -181.4669 -219.0861 -15.1432 15.5572 7.2233

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