GENERAL INFO

Title: 000107455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 1 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: -1562.08641435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5008 -1.4231 0.2444 8.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6646 -141.4928 -138.6717 -7.8445 3.7257 1.6879

JOB |

Energies

Energy Value Units
SCF Done: -1562.08637328 Eh
Zero-point correction 0.300463 Eh
Thermal correction to Energy 0.321456 Eh
Thermal correction to Enthalpy 0.322400 Eh
Thermal correction to Gibbs Free Energy 0.248122 Eh
Sum of electronic and zero-point Energies -1561.785910 Eh
Sum of electronic and thermal Energies -1561.764917 Eh
Sum of electronic and thermal Enthalpies -1561.763973 Eh
Sum of electronic and thermal Free Energies -1561.838252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5556 -0.8112 0.6989 8.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8079 -140.2624 -137.9098 8.5091 0.9893 0.3036

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