GENERAL INFO

Title: 000247791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3S
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: -1387.91214367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3676 2.9808 -1.0094 8.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7989 -124.5872 -151.1655 5.7724 -13.2572 5.3625

JOB |

Energies

Energy Value Units
SCF Done: -1387.91220963 Eh
Zero-point correction 0.271567 Eh
Thermal correction to Energy 0.292217 Eh
Thermal correction to Enthalpy 0.293161 Eh
Thermal correction to Gibbs Free Energy 0.219952 Eh
Sum of electronic and zero-point Energies -1387.640643 Eh
Sum of electronic and thermal Energies -1387.619992 Eh
Sum of electronic and thermal Enthalpies -1387.619048 Eh
Sum of electronic and thermal Free Energies -1387.692258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4116 -2.7551 1.2884 8.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4005 -123.7338 -151.7385 -2.4056 12.9567 1.7517

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