GENERAL INFO

Title: 000295703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S2
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: -1596.76011811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1000 0.9205 -0.4011 1.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9839 -149.6405 -124.7324 -5.0303 -3.2209 1.6954

JOB |

Energies

Energy Value Units
SCF Done: -1596.76011875 Eh
Zero-point correction 0.251587 Eh
Thermal correction to Energy 0.271851 Eh
Thermal correction to Enthalpy 0.272795 Eh
Thermal correction to Gibbs Free Energy 0.199649 Eh
Sum of electronic and zero-point Energies -1596.508531 Eh
Sum of electronic and thermal Energies -1596.488267 Eh
Sum of electronic and thermal Enthalpies -1596.487323 Eh
Sum of electronic and thermal Free Energies -1596.560470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 -1.0405 0.2276 1.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0998 -149.9605 -125.0362 -0.3675 0.3728 -0.4737

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