GENERAL INFO

Title: 000130828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1261.22729916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6086 -2.4951 -2.1025 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8154 -133.4402 -126.1681 -15.9396 7.8511 -3.8263

JOB |

Energies

Energy Value Units
SCF Done: -1261.22725419 Eh
Zero-point correction 0.321064 Eh
Thermal correction to Energy 0.340641 Eh
Thermal correction to Enthalpy 0.341585 Eh
Thermal correction to Gibbs Free Energy 0.272169 Eh
Sum of electronic and zero-point Energies -1260.906190 Eh
Sum of electronic and thermal Energies -1260.886613 Eh
Sum of electronic and thermal Enthalpies -1260.885669 Eh
Sum of electronic and thermal Free Energies -1260.955085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5873 -2.8510 1.6079 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0778 -137.1560 -127.8039 13.4705 8.3770 -0.3852

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