GENERAL INFO

Title: 000219341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2S2
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: -1484.55211335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6066 3.0558 1.3833 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3584 -127.7688 -131.9895 -14.9272 -12.4812 1.7112

JOB |

Energies

Energy Value Units
SCF Done: -1484.55212230 Eh
Zero-point correction 0.255258 Eh
Thermal correction to Energy 0.271942 Eh
Thermal correction to Enthalpy 0.272887 Eh
Thermal correction to Gibbs Free Energy 0.208284 Eh
Sum of electronic and zero-point Energies -1484.296864 Eh
Sum of electronic and thermal Energies -1484.280180 Eh
Sum of electronic and thermal Enthalpies -1484.279236 Eh
Sum of electronic and thermal Free Energies -1484.343838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 3.2478 0.0294 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8985 -120.4561 -133.1303 -17.2716 -4.5132 -0.4600

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