GENERAL INFO

Title: 000211704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NOS2
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: -1504.42793955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 -1.1868 -1.6231 2.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4511 -113.6098 -143.7887 3.4426 3.2231 -6.9925

JOB |

Energies

Energy Value Units
SCF Done: -1504.42801687 Eh
Zero-point correction 0.241035 Eh
Thermal correction to Energy 0.258018 Eh
Thermal correction to Enthalpy 0.258962 Eh
Thermal correction to Gibbs Free Energy 0.194302 Eh
Sum of electronic and zero-point Energies -1504.186982 Eh
Sum of electronic and thermal Energies -1504.169999 Eh
Sum of electronic and thermal Enthalpies -1504.169055 Eh
Sum of electronic and thermal Free Energies -1504.233714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 1.7455 1.0004 2.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5964 -123.4288 -132.9714 -4.3766 -2.3565 -15.2494

Report data Creative Commons License
This HTML file Creative Commons License