GENERAL INFO

Title: 000071644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46301
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: -1109.72912462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5276 0.9594 -1.7021 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6168 -109.1087 -120.5798 1.5172 -1.2168 -4.3769

JOB |

Energies

Energy Value Units
SCF Done: -1109.72910875 Eh
Zero-point correction 0.290037 Eh
Thermal correction to Energy 0.307125 Eh
Thermal correction to Enthalpy 0.308069 Eh
Thermal correction to Gibbs Free Energy 0.244861 Eh
Sum of electronic and zero-point Energies -1109.439072 Eh
Sum of electronic and thermal Energies -1109.421984 Eh
Sum of electronic and thermal Enthalpies -1109.421040 Eh
Sum of electronic and thermal Free Energies -1109.484248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6125 -1.1152 -1.5738 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4207 -108.4678 -121.0340 1.4124 1.2599 2.9360

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