GENERAL INFO

Title: 000207102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1410.79346786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8066 1.0239 0.8999 4.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8705 -113.4069 -119.1769 10.2867 7.4399 -4.7859

JOB |

Energies

Energy Value Units
SCF Done: -1410.79345143 Eh
Zero-point correction 0.285577 Eh
Thermal correction to Energy 0.302518 Eh
Thermal correction to Enthalpy 0.303463 Eh
Thermal correction to Gibbs Free Energy 0.237493 Eh
Sum of electronic and zero-point Energies -1410.507874 Eh
Sum of electronic and thermal Energies -1410.490933 Eh
Sum of electronic and thermal Enthalpies -1410.489989 Eh
Sum of electronic and thermal Free Energies -1410.555959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8134 1.0364 0.8550 4.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9445 -113.3638 -119.0904 9.6793 6.4342 -4.4226

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