GENERAL INFO

Title: 000033608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1370.33413523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 -0.8702 -0.3170 1.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9644 -109.3970 -108.3703 0.1339 2.4262 3.4649

JOB |

Energies

Energy Value Units
SCF Done: -1370.33403474 Eh
Zero-point correction 0.236107 Eh
Thermal correction to Energy 0.249904 Eh
Thermal correction to Enthalpy 0.250848 Eh
Thermal correction to Gibbs Free Energy 0.194479 Eh
Sum of electronic and zero-point Energies -1370.097928 Eh
Sum of electronic and thermal Energies -1370.084131 Eh
Sum of electronic and thermal Enthalpies -1370.083187 Eh
Sum of electronic and thermal Free Energies -1370.139556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 0.8888 0.1639 1.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0181 -105.1097 -112.2088 1.4166 1.4316 -1.2743

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