GENERAL INFO

Title: 000187992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1200.00577406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8153 0.5737 1.5785 3.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2687 -131.6773 -116.4986 -9.0917 -6.1934 9.1425

JOB |

Energies

Energy Value Units
SCF Done: -1200.00578420 Eh
Zero-point correction 0.278581 Eh
Thermal correction to Energy 0.295607 Eh
Thermal correction to Enthalpy 0.296552 Eh
Thermal correction to Gibbs Free Energy 0.232996 Eh
Sum of electronic and zero-point Energies -1199.727203 Eh
Sum of electronic and thermal Energies -1199.710177 Eh
Sum of electronic and thermal Enthalpies -1199.709233 Eh
Sum of electronic and thermal Free Energies -1199.772788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8122 0.4353 1.6284 3.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5994 -133.5168 -114.8927 -8.6638 -7.1748 7.2166

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