GENERAL INFO

Title: 000052764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 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: -1124.81345585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4808 -3.6850 0.9522 9.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3005 -114.0691 -112.7458 0.2272 11.1856 -0.2788

JOB |

Energies

Energy Value Units
SCF Done: -1124.81350303 Eh
Zero-point correction 0.270097 Eh
Thermal correction to Energy 0.287939 Eh
Thermal correction to Enthalpy 0.288883 Eh
Thermal correction to Gibbs Free Energy 0.220168 Eh
Sum of electronic and zero-point Energies -1124.543406 Eh
Sum of electronic and thermal Energies -1124.525564 Eh
Sum of electronic and thermal Enthalpies -1124.524620 Eh
Sum of electronic and thermal Free Energies -1124.593335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6294 3.4103 0.5715 9.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2559 -113.7684 -112.4890 5.1483 -9.4089 -0.9961

Report data Creative Commons License
This HTML file Creative Commons License