GENERAL INFO

Title: 000096649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1239.06929500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5693 -5.6240 -2.3295 6.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3624 -118.7846 -123.3938 -11.3898 -0.3580 -13.3381

JOB |

Energies

Energy Value Units
SCF Done: -1239.06919814 Eh
Zero-point correction 0.299300 Eh
Thermal correction to Energy 0.320081 Eh
Thermal correction to Enthalpy 0.321025 Eh
Thermal correction to Gibbs Free Energy 0.248907 Eh
Sum of electronic and zero-point Energies -1238.769899 Eh
Sum of electronic and thermal Energies -1238.749117 Eh
Sum of electronic and thermal Enthalpies -1238.748173 Eh
Sum of electronic and thermal Free Energies -1238.820291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0068 5.3475 2.1834 6.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0351 -125.7499 -122.5739 9.0821 -2.1885 -11.4822

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