GENERAL INFO

Title: 000101575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1 S 2
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: -1484.72080813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 0.1225 -0.3492 1.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0969 -119.2188 -118.3416 5.7789 -2.5263 -0.7233

JOB |

Energies

Energy Value Units
SCF Done: -1484.72086094 Eh
Zero-point correction 0.266686 Eh
Thermal correction to Energy 0.284256 Eh
Thermal correction to Enthalpy 0.285200 Eh
Thermal correction to Gibbs Free Energy 0.219346 Eh
Sum of electronic and zero-point Energies -1484.454175 Eh
Sum of electronic and thermal Energies -1484.436605 Eh
Sum of electronic and thermal Enthalpies -1484.435661 Eh
Sum of electronic and thermal Free Energies -1484.501514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 0.2870 0.1857 1.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4409 -117.9046 -118.8939 -6.8609 -0.1896 0.3640

Report data Creative Commons License
This HTML file Creative Commons License