GENERAL INFO

Title: 000097065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 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: -1294.17225797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0277 -0.7030 1.4663 7.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4334 -116.5440 -100.3078 -3.7828 4.6544 -6.8424

JOB |

Energies

Energy Value Units
SCF Done: -1294.17241296 Eh
Zero-point correction 0.222312 Eh
Thermal correction to Energy 0.237677 Eh
Thermal correction to Enthalpy 0.238622 Eh
Thermal correction to Gibbs Free Energy 0.177947 Eh
Sum of electronic and zero-point Energies -1293.950101 Eh
Sum of electronic and thermal Energies -1293.934735 Eh
Sum of electronic and thermal Enthalpies -1293.933791 Eh
Sum of electronic and thermal Free Energies -1293.994465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7545 -0.9139 -2.3617 7.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7353 -117.2753 -102.1373 4.6846 6.8612 5.4351

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