GENERAL INFO

Title: 000202946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1242.36548940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7297 -0.3042 -2.8089 3.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8151 -127.6656 -136.0480 3.9357 -9.2189 1.3101

JOB |

Energies

Energy Value Units
SCF Done: -1242.36550084 Eh
Zero-point correction 0.342071 Eh
Thermal correction to Energy 0.362188 Eh
Thermal correction to Enthalpy 0.363132 Eh
Thermal correction to Gibbs Free Energy 0.290761 Eh
Sum of electronic and zero-point Energies -1242.023430 Eh
Sum of electronic and thermal Energies -1242.003313 Eh
Sum of electronic and thermal Enthalpies -1242.002369 Eh
Sum of electronic and thermal Free Energies -1242.074740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8391 -0.1919 -2.7490 3.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3346 -127.6902 -134.7202 4.6262 -7.7732 1.8244

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