GENERAL INFO

Title: 000210689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NOS2
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: -1468.75816596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 -2.1389 1.0095 2.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5579 -123.2289 -129.7399 0.8516 3.9294 6.3852

JOB |

Energies

Energy Value Units
SCF Done: -1468.75818617 Eh
Zero-point correction 0.279629 Eh
Thermal correction to Energy 0.297826 Eh
Thermal correction to Enthalpy 0.298770 Eh
Thermal correction to Gibbs Free Energy 0.230080 Eh
Sum of electronic and zero-point Energies -1468.478557 Eh
Sum of electronic and thermal Energies -1468.460360 Eh
Sum of electronic and thermal Enthalpies -1468.459416 Eh
Sum of electronic and thermal Free Energies -1468.528106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 2.3698 0.6929 2.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1363 -123.8590 -127.5318 -1.4509 -5.1663 -5.7202

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