GENERAL INFO

Title: 000134018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 3 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: -1351.23163060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0576 -4.4170 -1.0754 4.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4353 -144.1973 -136.4552 -26.2215 -6.3700 1.2499

JOB |

Energies

Energy Value Units
SCF Done: -1351.23161370 Eh
Zero-point correction 0.286583 Eh
Thermal correction to Energy 0.308271 Eh
Thermal correction to Enthalpy 0.309215 Eh
Thermal correction to Gibbs Free Energy 0.233589 Eh
Sum of electronic and zero-point Energies -1350.945031 Eh
Sum of electronic and thermal Energies -1350.923343 Eh
Sum of electronic and thermal Enthalpies -1350.922398 Eh
Sum of electronic and thermal Free Energies -1350.998025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 -4.4646 -0.0103 4.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8993 -144.5444 -137.3591 -27.1064 -0.0906 0.9332

Report data Creative Commons License
This HTML file Creative Commons License