GENERAL INFO

Title: 000191914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 3 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: -1352.26680774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8010 -1.9160 -4.2269 5.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6352 -132.7755 -147.6745 -3.4832 -11.9545 5.1620

JOB |

Energies

Energy Value Units
SCF Done: -1352.26677461 Eh
Zero-point correction 0.311647 Eh
Thermal correction to Energy 0.332922 Eh
Thermal correction to Enthalpy 0.333866 Eh
Thermal correction to Gibbs Free Energy 0.261033 Eh
Sum of electronic and zero-point Energies -1351.955127 Eh
Sum of electronic and thermal Energies -1351.933853 Eh
Sum of electronic and thermal Enthalpies -1351.932909 Eh
Sum of electronic and thermal Free Energies -1352.005742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 0.6181 -4.6847 5.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2373 -137.3534 -144.3888 3.8807 12.1438 -7.4880

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