GENERAL INFO

Title: 000283725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NOS
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: -1184.93067202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 -3.2126 0.5164 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0050 -121.4108 -132.3999 -14.6885 0.3530 -3.0131

JOB |

Energies

Energy Value Units
SCF Done: -1184.93062759 Eh
Zero-point correction 0.292568 Eh
Thermal correction to Energy 0.311601 Eh
Thermal correction to Enthalpy 0.312545 Eh
Thermal correction to Gibbs Free Energy 0.242274 Eh
Sum of electronic and zero-point Energies -1184.638060 Eh
Sum of electronic and thermal Energies -1184.619026 Eh
Sum of electronic and thermal Enthalpies -1184.618082 Eh
Sum of electronic and thermal Free Energies -1184.688354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7689 3.0729 0.9598 3.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0641 -124.8127 -131.4315 -12.4292 -1.7964 3.8834

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