GENERAL INFO

Title: 000274298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O4S2
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: -1932.47283725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -3.0652 -0.0015 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8688 -152.7720 -164.1186 -0.0528 -25.8022 -0.0589

JOB |

Energies

Energy Value Units
SCF Done: -1932.47288058 Eh
Zero-point correction 0.278538 Eh
Thermal correction to Energy 0.304502 Eh
Thermal correction to Enthalpy 0.305446 Eh
Thermal correction to Gibbs Free Energy 0.217116 Eh
Sum of electronic and zero-point Energies -1932.194342 Eh
Sum of electronic and thermal Energies -1932.168379 Eh
Sum of electronic and thermal Enthalpies -1932.167434 Eh
Sum of electronic and thermal Free Energies -1932.255764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 3.0651 0.0003 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7881 -153.3466 -161.2005 0.0498 25.2482 -0.0312

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