GENERAL INFO

Title: 000052280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -1316.27843726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 1.2788 -0.0049 1.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5965 -103.9802 -108.6309 -1.0516 -0.0321 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1316.27839996 Eh
Zero-point correction 0.239912 Eh
Thermal correction to Energy 0.255773 Eh
Thermal correction to Enthalpy 0.256717 Eh
Thermal correction to Gibbs Free Energy 0.193100 Eh
Sum of electronic and zero-point Energies -1316.038487 Eh
Sum of electronic and thermal Energies -1316.022627 Eh
Sum of electronic and thermal Enthalpies -1316.021683 Eh
Sum of electronic and thermal Free Energies -1316.085300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8580 1.2520 0.0042 1.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9742 -103.2812 -108.6310 1.6690 -0.0106 0.0048

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