GENERAL INFO

Title: 000218937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2S
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: -1295.74021082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1984 -1.0181 -0.1155 3.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0962 -121.5951 -137.6372 -10.6342 2.7120 -1.5183

JOB |

Energies

Energy Value Units
SCF Done: -1295.74022696 Eh
Zero-point correction 0.260484 Eh
Thermal correction to Energy 0.278668 Eh
Thermal correction to Enthalpy 0.279612 Eh
Thermal correction to Gibbs Free Energy 0.211755 Eh
Sum of electronic and zero-point Energies -1295.479743 Eh
Sum of electronic and thermal Energies -1295.461559 Eh
Sum of electronic and thermal Enthalpies -1295.460615 Eh
Sum of electronic and thermal Free Energies -1295.528472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1459 -1.1722 0.0874 3.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8089 -122.9354 -137.6527 10.1146 2.5672 1.5154

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