GENERAL INFO

Title: 000274195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3S
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: -1294.79684205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0184 1.4361 0.5491 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4415 -129.8913 -127.3747 13.0157 0.7379 -9.7510

JOB |

Energies

Energy Value Units
SCF Done: -1294.79680984 Eh
Zero-point correction 0.254214 Eh
Thermal correction to Energy 0.272166 Eh
Thermal correction to Enthalpy 0.273110 Eh
Thermal correction to Gibbs Free Energy 0.205026 Eh
Sum of electronic and zero-point Energies -1294.542596 Eh
Sum of electronic and thermal Energies -1294.524644 Eh
Sum of electronic and thermal Enthalpies -1294.523700 Eh
Sum of electronic and thermal Free Energies -1294.591784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9835 -1.5208 -0.4375 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6891 -130.0459 -126.1496 -13.5609 0.0242 -9.5728

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