GENERAL INFO

Title: 000284160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NOS2
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: -1580.51984353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0673 1.3674 -1.0456 3.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7739 -138.3205 -141.3517 3.9923 -2.2548 5.9039

JOB |

Energies

Energy Value Units
SCF Done: -1580.51989279 Eh
Zero-point correction 0.251022 Eh
Thermal correction to Energy 0.269842 Eh
Thermal correction to Enthalpy 0.270786 Eh
Thermal correction to Gibbs Free Energy 0.200960 Eh
Sum of electronic and zero-point Energies -1580.268870 Eh
Sum of electronic and thermal Energies -1580.250051 Eh
Sum of electronic and thermal Enthalpies -1580.249106 Eh
Sum of electronic and thermal Free Energies -1580.318933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1673 -1.5160 0.2092 3.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5082 -141.9041 -135.9780 -5.8801 1.9268 4.4207

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