GENERAL INFO

Title: 000270715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N5O2S2
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: -1374.63381318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9646 -6.4351 -3.7318 11.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7208 -94.9872 -92.0616 4.7848 -9.0729 6.6625

JOB |

Energies

Energy Value Units
SCF Done: -1374.63383266 Eh
Zero-point correction 0.107606 Eh
Thermal correction to Energy 0.120947 Eh
Thermal correction to Enthalpy 0.121891 Eh
Thermal correction to Gibbs Free Energy 0.067027 Eh
Sum of electronic and zero-point Energies -1374.526227 Eh
Sum of electronic and thermal Energies -1374.512886 Eh
Sum of electronic and thermal Enthalpies -1374.511942 Eh
Sum of electronic and thermal Free Energies -1374.566805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3416 -7.2637 3.6535 11.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6151 -94.4288 -92.3911 -5.2994 -9.6930 -5.7464

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