GENERAL INFO

Title: 000257719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2S2
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: -1649.60580727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8055 2.3965 -1.3937 6.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9627 -140.1317 -137.3466 -23.8541 -16.8532 -11.5447

JOB |

Energies

Energy Value Units
SCF Done: -1649.60580116 Eh
Zero-point correction 0.228431 Eh
Thermal correction to Energy 0.246330 Eh
Thermal correction to Enthalpy 0.247274 Eh
Thermal correction to Gibbs Free Energy 0.180029 Eh
Sum of electronic and zero-point Energies -1649.377370 Eh
Sum of electronic and thermal Energies -1649.359471 Eh
Sum of electronic and thermal Enthalpies -1649.358527 Eh
Sum of electronic and thermal Free Energies -1649.425772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4817 2.5619 2.1871 6.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3557 -137.2288 -129.3101 27.0451 -6.3660 4.7992

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