GENERAL INFO

Title: 000270718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4S2
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: -1208.48831612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8606 -3.2404 -0.0005 4.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5233 -89.1443 -79.5520 2.5106 -0.0058 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1208.48829322 Eh
Zero-point correction 0.112886 Eh
Thermal correction to Energy 0.124053 Eh
Thermal correction to Enthalpy 0.124997 Eh
Thermal correction to Gibbs Free Energy 0.074874 Eh
Sum of electronic and zero-point Energies -1208.375407 Eh
Sum of electronic and thermal Energies -1208.364240 Eh
Sum of electronic and thermal Enthalpies -1208.363296 Eh
Sum of electronic and thermal Free Energies -1208.413419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3625 -3.6194 0.0005 4.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2922 -89.6351 -79.5519 2.2528 -0.0039 -0.0029

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