GENERAL INFO

Title: 000189799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116837
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: -1371.57079971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 1.8891 0.0439 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7189 -109.3191 -115.9406 -2.8919 0.0022 0.2571

JOB |

Energies

Energy Value Units
SCF Done: -1371.57078449 Eh
Zero-point correction 0.256290 Eh
Thermal correction to Energy 0.273788 Eh
Thermal correction to Enthalpy 0.274732 Eh
Thermal correction to Gibbs Free Energy 0.208358 Eh
Sum of electronic and zero-point Energies -1371.314494 Eh
Sum of electronic and thermal Energies -1371.296997 Eh
Sum of electronic and thermal Enthalpies -1371.296052 Eh
Sum of electronic and thermal Free Energies -1371.362427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0003 1.9248 0.0143 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1293 -108.3405 -115.9501 4.4019 0.1219 -0.0678

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