GENERAL INFO

Title: 000289661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NS2
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: -1429.26535545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0452 2.0058 -3.8823 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0019 -117.6115 -124.8003 3.5087 1.5667 6.6273

JOB |

Energies

Energy Value Units
SCF Done: -1429.26538342 Eh
Zero-point correction 0.236963 Eh
Thermal correction to Energy 0.252966 Eh
Thermal correction to Enthalpy 0.253910 Eh
Thermal correction to Gibbs Free Energy 0.192650 Eh
Sum of electronic and zero-point Energies -1429.028421 Eh
Sum of electronic and thermal Energies -1429.012418 Eh
Sum of electronic and thermal Enthalpies -1429.011473 Eh
Sum of electronic and thermal Free Energies -1429.072734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6984 3.0954 3.1814 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9778 -113.9980 -123.1716 6.0890 1.5661 -5.3323

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