GENERAL INFO

Title: 000116614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 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: -1262.20976380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2985 -0.6452 -2.0430 8.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3903 -128.9300 -140.7960 4.6601 9.5694 1.1562

JOB |

Energies

Energy Value Units
SCF Done: -1262.20974389 Eh
Zero-point correction 0.325291 Eh
Thermal correction to Energy 0.346559 Eh
Thermal correction to Enthalpy 0.347504 Eh
Thermal correction to Gibbs Free Energy 0.270875 Eh
Sum of electronic and zero-point Energies -1261.884453 Eh
Sum of electronic and thermal Energies -1261.863184 Eh
Sum of electronic and thermal Enthalpies -1261.862240 Eh
Sum of electronic and thermal Free Energies -1261.938869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3460 -0.9197 1.7199 8.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6810 -128.9354 -140.7624 -6.5057 9.1738 0.3741

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