GENERAL INFO

Title: 000270014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NS2
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: -1350.74508423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8424 -3.4587 -0.8841 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6388 -106.1663 -111.1199 -1.4747 0.1113 -4.3884

JOB |

Energies

Energy Value Units
SCF Done: -1350.74509525 Eh
Zero-point correction 0.181357 Eh
Thermal correction to Energy 0.194309 Eh
Thermal correction to Enthalpy 0.195253 Eh
Thermal correction to Gibbs Free Energy 0.140542 Eh
Sum of electronic and zero-point Energies -1350.563739 Eh
Sum of electronic and thermal Energies -1350.550786 Eh
Sum of electronic and thermal Enthalpies -1350.549842 Eh
Sum of electronic and thermal Free Energies -1350.604553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 -3.5053 0.5780 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6152 -106.6453 -110.3621 0.9383 0.3504 4.8584

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