GENERAL INFO

Title: 000240848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS2
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: -1316.22868591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -0.1134 -0.2274 0.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1393 -103.2167 -104.1506 0.4561 -4.2334 6.3799

JOB |

Energies

Energy Value Units
SCF Done: -1316.22866852 Eh
Zero-point correction 0.239109 Eh
Thermal correction to Energy 0.254780 Eh
Thermal correction to Enthalpy 0.255725 Eh
Thermal correction to Gibbs Free Energy 0.195551 Eh
Sum of electronic and zero-point Energies -1315.989560 Eh
Sum of electronic and thermal Energies -1315.973888 Eh
Sum of electronic and thermal Enthalpies -1315.972944 Eh
Sum of electronic and thermal Free Energies -1316.033117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4545 -0.0726 0.1283 0.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4853 -101.0730 -107.7772 0.6585 -3.6474 -4.9693

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