GENERAL INFO

Title: 000109893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1220.77375031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7959 -1.1064 -3.1881 7.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8582 -113.3174 -128.4504 18.8814 12.5892 0.8876

JOB |

Energies

Energy Value Units
SCF Done: -1220.77381537 Eh
Zero-point correction 0.269096 Eh
Thermal correction to Energy 0.287916 Eh
Thermal correction to Enthalpy 0.288860 Eh
Thermal correction to Gibbs Free Energy 0.219762 Eh
Sum of electronic and zero-point Energies -1220.504719 Eh
Sum of electronic and thermal Energies -1220.485900 Eh
Sum of electronic and thermal Enthalpies -1220.484956 Eh
Sum of electronic and thermal Free Energies -1220.554054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8716 -1.7830 2.6783 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3527 -113.1875 -128.5507 -20.8997 8.9100 2.3725

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