GENERAL INFO

Title: 000207098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1371.54341115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0841 0.4051 -0.3380 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2026 -108.9511 -106.5591 2.2112 -0.3713 0.1209

JOB |

Energies

Energy Value Units
SCF Done: -1371.54341926 Eh
Zero-point correction 0.257636 Eh
Thermal correction to Energy 0.273070 Eh
Thermal correction to Enthalpy 0.274014 Eh
Thermal correction to Gibbs Free Energy 0.212428 Eh
Sum of electronic and zero-point Energies -1371.285783 Eh
Sum of electronic and thermal Energies -1371.270349 Eh
Sum of electronic and thermal Enthalpies -1371.269405 Eh
Sum of electronic and thermal Free Energies -1371.330992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0935 0.4085 -0.1799 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2323 -108.9762 -106.6519 2.4670 0.7865 0.3745

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