GENERAL INFO

Title: 000258554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160944
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: -1649.61086180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3945 0.9189 3.8393 7.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3047 -140.3323 -135.5406 34.1699 0.1462 -0.3398

JOB |

Energies

Energy Value Units
SCF Done: -1649.61083592 Eh
Zero-point correction 0.228759 Eh
Thermal correction to Energy 0.246562 Eh
Thermal correction to Enthalpy 0.247506 Eh
Thermal correction to Gibbs Free Energy 0.180322 Eh
Sum of electronic and zero-point Energies -1649.382077 Eh
Sum of electronic and thermal Energies -1649.364274 Eh
Sum of electronic and thermal Enthalpies -1649.363330 Eh
Sum of electronic and thermal Free Energies -1649.430514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4748 1.3711 3.5586 7.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2545 -130.4086 -132.6047 26.7535 -8.1111 -0.7981

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