GENERAL INFO

Title: 000015393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 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: -1163.84652274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3250 -0.2577 0.0125 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1524 -114.1734 -133.4973 1.0980 0.0330 -2.6058

JOB |

Energies

Energy Value Units
SCF Done: -1163.84654268 Eh
Zero-point correction 0.284099 Eh
Thermal correction to Energy 0.302252 Eh
Thermal correction to Enthalpy 0.303196 Eh
Thermal correction to Gibbs Free Energy 0.236212 Eh
Sum of electronic and zero-point Energies -1163.562444 Eh
Sum of electronic and thermal Energies -1163.544290 Eh
Sum of electronic and thermal Enthalpies -1163.543346 Eh
Sum of electronic and thermal Free Energies -1163.610330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3208 -0.3676 0.0052 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1974 -113.8865 -133.8428 0.8988 -0.0221 -0.0513

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