GENERAL INFO

Title: 000216892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2S
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: -1196.35247928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6458 0.9708 0.0487 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2987 -116.2838 -122.2771 16.0701 1.1874 -2.5221

JOB |

Energies

Energy Value Units
SCF Done: -1196.35249739 Eh
Zero-point correction 0.208158 Eh
Thermal correction to Energy 0.224023 Eh
Thermal correction to Enthalpy 0.224967 Eh
Thermal correction to Gibbs Free Energy 0.162014 Eh
Sum of electronic and zero-point Energies -1196.144340 Eh
Sum of electronic and thermal Energies -1196.128475 Eh
Sum of electronic and thermal Enthalpies -1196.127531 Eh
Sum of electronic and thermal Free Energies -1196.190483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6548 0.9313 0.1154 3.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2425 -115.6281 -122.5287 15.8247 1.7418 -2.2828

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