GENERAL INFO

Title: 000023799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2 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: -1144.66415177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 0.9702 1.7366 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6237 -111.5818 -117.3592 -10.9819 3.0097 1.8765

JOB |

Energies

Energy Value Units
SCF Done: -1144.66413963 Eh
Zero-point correction 0.260980 Eh
Thermal correction to Energy 0.276654 Eh
Thermal correction to Enthalpy 0.277598 Eh
Thermal correction to Gibbs Free Energy 0.216491 Eh
Sum of electronic and zero-point Energies -1144.403160 Eh
Sum of electronic and thermal Energies -1144.387485 Eh
Sum of electronic and thermal Enthalpies -1144.386541 Eh
Sum of electronic and thermal Free Energies -1144.447649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -1.6427 -1.1434 2.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3682 -117.9664 -111.5158 4.3968 -10.4910 1.0101

Report data Creative Commons License
This HTML file Creative Commons License