GENERAL INFO

Title: 000241586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S2
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: -1443.16061355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2137 3.4405 1.0281 4.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2918 -112.1556 -109.8091 -12.3660 1.2767 -2.3093

JOB |

Energies

Energy Value Units
SCF Done: -1443.16057955 Eh
Zero-point correction 0.205678 Eh
Thermal correction to Energy 0.222292 Eh
Thermal correction to Enthalpy 0.223236 Eh
Thermal correction to Gibbs Free Energy 0.159396 Eh
Sum of electronic and zero-point Energies -1442.954902 Eh
Sum of electronic and thermal Energies -1442.938287 Eh
Sum of electronic and thermal Enthalpies -1442.937343 Eh
Sum of electronic and thermal Free Energies -1443.001183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8866 -1.8084 -3.4085 4.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9426 -109.9263 -115.2745 5.6659 6.8458 -2.0840

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