GENERAL INFO

Title: 000220524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2OS2
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: -1519.22715327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8610 -3.0047 1.0198 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0980 -125.9448 -117.3446 -9.2296 7.7938 0.8812

JOB |

Energies

Energy Value Units
SCF Done: -1519.22714738 Eh
Zero-point correction 0.205404 Eh
Thermal correction to Energy 0.222000 Eh
Thermal correction to Enthalpy 0.222944 Eh
Thermal correction to Gibbs Free Energy 0.156846 Eh
Sum of electronic and zero-point Energies -1519.021743 Eh
Sum of electronic and thermal Energies -1519.005148 Eh
Sum of electronic and thermal Enthalpies -1519.004204 Eh
Sum of electronic and thermal Free Energies -1519.070301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 -2.9223 0.2921 3.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4698 -119.6011 -118.1035 10.5894 2.8620 3.2145

Report data Creative Commons License
This HTML file Creative Commons License