GENERAL INFO

Title: 000041027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1071.70255599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0828 0.4715 -3.6156 4.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3043 -106.0623 -110.9437 5.8957 1.8239 -10.0573

JOB |

Energies

Energy Value Units
SCF Done: -1071.70259466 Eh
Zero-point correction 0.285108 Eh
Thermal correction to Energy 0.302383 Eh
Thermal correction to Enthalpy 0.303327 Eh
Thermal correction to Gibbs Free Energy 0.237907 Eh
Sum of electronic and zero-point Energies -1071.417486 Eh
Sum of electronic and thermal Energies -1071.400212 Eh
Sum of electronic and thermal Enthalpies -1071.399268 Eh
Sum of electronic and thermal Free Energies -1071.464688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2469 -0.0134 3.5005 4.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7349 -108.3730 -108.9880 -5.4634 0.7794 9.2809

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