GENERAL INFO

Title: 000288504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O4S
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: -1610.46833410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7206 -0.4232 -1.0739 8.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9646 -156.1498 -175.8234 1.9437 -3.3834 -3.2073

JOB |

Energies

Energy Value Units
SCF Done: -1610.46834152 Eh
Zero-point correction 0.291881 Eh
Thermal correction to Energy 0.315243 Eh
Thermal correction to Enthalpy 0.316188 Eh
Thermal correction to Gibbs Free Energy 0.234325 Eh
Sum of electronic and zero-point Energies -1610.176461 Eh
Sum of electronic and thermal Energies -1610.153098 Eh
Sum of electronic and thermal Enthalpies -1610.152154 Eh
Sum of electronic and thermal Free Energies -1610.234016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7220 0.7289 -0.8718 8.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1599 -155.2480 -176.1333 1.3578 2.1582 -0.4625

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