GENERAL INFO

Title: 000234154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2O4S3
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: -1910.50622073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -1.1448 0.0157 1.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1865 -120.0446 -114.7473 -0.0506 -9.7448 0.0597

JOB |

Energies

Energy Value Units
SCF Done: -1910.50622598 Eh
Zero-point correction 0.114414 Eh
Thermal correction to Energy 0.130404 Eh
Thermal correction to Enthalpy 0.131348 Eh
Thermal correction to Gibbs Free Energy 0.065712 Eh
Sum of electronic and zero-point Energies -1910.391812 Eh
Sum of electronic and thermal Energies -1910.375822 Eh
Sum of electronic and thermal Enthalpies -1910.374878 Eh
Sum of electronic and thermal Free Energies -1910.440514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 1.1449 0.0035 1.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5140 -120.6463 -114.4190 0.0039 8.4714 0.0033

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