GENERAL INFO

Title: 000289104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2S2
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: -1713.28296300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9430 4.5031 2.2094 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3555 -148.2681 -144.4376 -13.1608 -14.2130 -18.3102

JOB |

Energies

Energy Value Units
SCF Done: -1713.28291232 Eh
Zero-point correction 0.316801 Eh
Thermal correction to Energy 0.338871 Eh
Thermal correction to Enthalpy 0.339815 Eh
Thermal correction to Gibbs Free Energy 0.261170 Eh
Sum of electronic and zero-point Energies -1712.966112 Eh
Sum of electronic and thermal Energies -1712.944041 Eh
Sum of electronic and thermal Enthalpies -1712.943097 Eh
Sum of electronic and thermal Free Energies -1713.021742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2878 4.4352 -2.9850 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1467 -143.1291 -149.8368 8.7288 -12.5040 18.3685

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