GENERAL INFO

Title: 000192370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1151.39782254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6202 -0.5877 -0.7327 1.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8366 -128.5560 -121.8206 -0.7087 -0.6288 -1.8522

JOB |

Energies

Energy Value Units
SCF Done: -1151.39781079 Eh
Zero-point correction 0.367309 Eh
Thermal correction to Energy 0.385050 Eh
Thermal correction to Enthalpy 0.385994 Eh
Thermal correction to Gibbs Free Energy 0.321787 Eh
Sum of electronic and zero-point Energies -1151.030502 Eh
Sum of electronic and thermal Energies -1151.012761 Eh
Sum of electronic and thermal Enthalpies -1151.011816 Eh
Sum of electronic and thermal Free Energies -1151.076024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6149 0.4683 0.8189 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9200 -127.9056 -122.3758 0.7219 0.7745 -2.6940

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