GENERAL INFO

Title: 000056618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: -1109.75243151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9100 1.5222 0.8452 2.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4486 -110.0427 -122.6658 1.3201 -0.8264 -2.3164

JOB |

Energies

Energy Value Units
SCF Done: -1109.75242267 Eh
Zero-point correction 0.293129 Eh
Thermal correction to Energy 0.308811 Eh
Thermal correction to Enthalpy 0.309755 Eh
Thermal correction to Gibbs Free Energy 0.250314 Eh
Sum of electronic and zero-point Energies -1109.459294 Eh
Sum of electronic and thermal Energies -1109.443612 Eh
Sum of electronic and thermal Enthalpies -1109.442667 Eh
Sum of electronic and thermal Free Energies -1109.502109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0335 -1.4236 -0.7197 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3641 -110.4735 -122.1725 -0.8705 1.2256 -2.8678

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