GENERAL INFO

Title: 000193543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2 S 2
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: -1288.75722554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.7270 0.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5863 -78.8215 -89.9686 17.3384 -0.0013 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1288.75725591 Eh
Zero-point correction 0.143053 Eh
Thermal correction to Energy 0.155209 Eh
Thermal correction to Enthalpy 0.156153 Eh
Thermal correction to Gibbs Free Energy 0.104787 Eh
Sum of electronic and zero-point Energies -1288.614203 Eh
Sum of electronic and thermal Energies -1288.602047 Eh
Sum of electronic and thermal Enthalpies -1288.601103 Eh
Sum of electronic and thermal Free Energies -1288.652469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.7266 0.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8400 -88.5655 -89.7184 18.4334 0.0015 0.0007

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