GENERAL INFO

Title: 000119392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2 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: -1442.15908072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 -0.3591 -0.4841 1.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2698 -101.4497 -115.4026 -0.0818 -5.0770 1.7556

JOB |

Energies

Energy Value Units
SCF Done: -1442.15910780 Eh
Zero-point correction 0.186673 Eh
Thermal correction to Energy 0.202412 Eh
Thermal correction to Enthalpy 0.203356 Eh
Thermal correction to Gibbs Free Energy 0.140486 Eh
Sum of electronic and zero-point Energies -1441.972435 Eh
Sum of electronic and thermal Energies -1441.956696 Eh
Sum of electronic and thermal Enthalpies -1441.955751 Eh
Sum of electronic and thermal Free Energies -1442.018621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8378 0.2924 -0.5167 1.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6276 -101.7173 -114.9895 0.8871 5.1355 -2.9164

Report data Creative Commons License
This HTML file Creative Commons License