GENERAL INFO

Title: 000211715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NOS2
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: -1429.50448807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5711 -1.2768 -1.4606 2.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9552 -127.7336 -114.2143 0.4545 2.6689 -10.9328

JOB |

Energies

Energy Value Units
SCF Done: -1429.50450170 Eh
Zero-point correction 0.249579 Eh
Thermal correction to Energy 0.267305 Eh
Thermal correction to Enthalpy 0.268249 Eh
Thermal correction to Gibbs Free Energy 0.200280 Eh
Sum of electronic and zero-point Energies -1429.254923 Eh
Sum of electronic and thermal Energies -1429.237197 Eh
Sum of electronic and thermal Enthalpies -1429.236253 Eh
Sum of electronic and thermal Free Energies -1429.304221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -1.8332 0.6493 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1997 -132.6835 -107.8686 -1.4282 2.2896 -0.4882

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