GENERAL INFO

Title: 000093685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1408.42757699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -1.3841 3.9623 4.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4525 -102.3320 -113.7491 0.0860 -0.0156 -12.1548

JOB |

Energies

Energy Value Units
SCF Done: -1408.42753131 Eh
Zero-point correction 0.240655 Eh
Thermal correction to Energy 0.256749 Eh
Thermal correction to Enthalpy 0.257693 Eh
Thermal correction to Gibbs Free Energy 0.194790 Eh
Sum of electronic and zero-point Energies -1408.186876 Eh
Sum of electronic and thermal Energies -1408.170782 Eh
Sum of electronic and thermal Enthalpies -1408.169838 Eh
Sum of electronic and thermal Free Energies -1408.232742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 4.1976 0.0103 4.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4519 -103.1855 -111.2052 0.0448 -0.0720 -12.3215

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