GENERAL INFO

Title: 000131374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 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: -1336.13617320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2811 -2.1224 1.1955 3.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4919 -122.5715 -150.1356 -3.8852 2.7538 -6.3242

JOB |

Energies

Energy Value Units
SCF Done: -1336.13617917 Eh
Zero-point correction 0.311004 Eh
Thermal correction to Energy 0.330748 Eh
Thermal correction to Enthalpy 0.331692 Eh
Thermal correction to Gibbs Free Energy 0.262334 Eh
Sum of electronic and zero-point Energies -1335.825175 Eh
Sum of electronic and thermal Energies -1335.805431 Eh
Sum of electronic and thermal Enthalpies -1335.804487 Eh
Sum of electronic and thermal Free Energies -1335.873845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3911 2.0914 -1.0222 3.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3128 -122.3256 -150.7676 4.1417 -2.1149 -4.7109

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