GENERAL INFO

Title: 000071115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1148.98320798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2492 1.1632 1.2881 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3995 -114.0229 -126.2630 0.0912 4.4277 1.8088

JOB |

Energies

Energy Value Units
SCF Done: -1148.98313388 Eh
Zero-point correction 0.317688 Eh
Thermal correction to Energy 0.335436 Eh
Thermal correction to Enthalpy 0.336380 Eh
Thermal correction to Gibbs Free Energy 0.271532 Eh
Sum of electronic and zero-point Energies -1148.665446 Eh
Sum of electronic and thermal Energies -1148.647698 Eh
Sum of electronic and thermal Enthalpies -1148.646753 Eh
Sum of electronic and thermal Free Energies -1148.711602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4653 -0.9936 -1.1990 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1543 -114.0004 -126.4611 -0.5805 -4.2535 0.8544

Report data Creative Commons License
This HTML file Creative Commons License