GENERAL INFO

Title: 000121229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -1315.32315138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4358 -1.6849 -1.2927 2.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4173 -125.3181 -137.6062 -4.5965 -4.8915 -7.6103

JOB |

Energies

Energy Value Units
SCF Done: -1315.32311282 Eh
Zero-point correction 0.313992 Eh
Thermal correction to Energy 0.334683 Eh
Thermal correction to Enthalpy 0.335628 Eh
Thermal correction to Gibbs Free Energy 0.261885 Eh
Sum of electronic and zero-point Energies -1315.009121 Eh
Sum of electronic and thermal Energies -1314.988429 Eh
Sum of electronic and thermal Enthalpies -1314.987485 Eh
Sum of electronic and thermal Free Energies -1315.061227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3277 -0.8264 1.9766 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6003 -122.2149 -140.7079 1.2627 -5.2262 -1.0893

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