GENERAL INFO

Title: 000113316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 1 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1148.22165566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4182 0.0723 0.6800 2.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0063 -96.2307 -117.2478 9.5642 1.9935 3.1836

JOB |

Energies

Energy Value Units
SCF Done: -1148.22165782 Eh
Zero-point correction 0.309201 Eh
Thermal correction to Energy 0.327509 Eh
Thermal correction to Enthalpy 0.328453 Eh
Thermal correction to Gibbs Free Energy 0.261294 Eh
Sum of electronic and zero-point Energies -1147.912457 Eh
Sum of electronic and thermal Energies -1147.894149 Eh
Sum of electronic and thermal Enthalpies -1147.893205 Eh
Sum of electronic and thermal Free Energies -1147.960364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 -0.5407 -0.0280 2.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3416 -96.2464 -117.6486 -8.3070 1.8632 -1.7441

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