GENERAL INFO

Title: 000273091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NS2
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: -1351.92938415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5116 3.5572 0.7892 3.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3963 -110.9855 -102.1871 5.2982 -3.9522 -0.8029

JOB |

Energies

Energy Value Units
SCF Done: -1351.92936881 Eh
Zero-point correction 0.200133 Eh
Thermal correction to Energy 0.214416 Eh
Thermal correction to Enthalpy 0.215361 Eh
Thermal correction to Gibbs Free Energy 0.156917 Eh
Sum of electronic and zero-point Energies -1351.729235 Eh
Sum of electronic and thermal Energies -1351.714952 Eh
Sum of electronic and thermal Enthalpies -1351.714008 Eh
Sum of electronic and thermal Free Energies -1351.772451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 -3.6298 0.4593 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1270 -107.2463 -103.0303 -3.0517 5.4094 2.2426

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