GENERAL INFO

Title: 000272660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N14O2S
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: -2086.84274747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -9.2490 0.0191 9.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1283 -256.0893 -185.3736 -0.1111 -10.9082 0.2287

JOB |

Energies

Energy Value Units
SCF Done: -2086.84275472 Eh
Zero-point correction 0.416488 Eh
Thermal correction to Energy 0.447960 Eh
Thermal correction to Enthalpy 0.448904 Eh
Thermal correction to Gibbs Free Energy 0.352525 Eh
Sum of electronic and zero-point Energies -2086.426267 Eh
Sum of electronic and thermal Energies -2086.394795 Eh
Sum of electronic and thermal Enthalpies -2086.393851 Eh
Sum of electronic and thermal Free Energies -2086.490230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -9.2493 -0.0004 9.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2208 -254.6325 -187.2614 -0.0051 -4.9319 -0.0213

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