GENERAL INFO

Title: 000209145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 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: -1543.88913393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7451 -0.9341 -1.3020 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1964 -140.2316 -128.1816 -9.9931 3.2471 -9.9131

JOB |

Energies

Energy Value Units
SCF Done: -1543.88912157 Eh
Zero-point correction 0.281950 Eh
Thermal correction to Energy 0.301798 Eh
Thermal correction to Enthalpy 0.302742 Eh
Thermal correction to Gibbs Free Energy 0.230944 Eh
Sum of electronic and zero-point Energies -1543.607171 Eh
Sum of electronic and thermal Energies -1543.587324 Eh
Sum of electronic and thermal Enthalpies -1543.586380 Eh
Sum of electronic and thermal Free Energies -1543.658178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 -1.0403 -1.2140 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0772 -141.0298 -125.7954 -9.6376 4.5859 -8.0298

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