GENERAL INFO

Title: 000257267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2S
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: -1220.75623197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3688 1.6538 1.6644 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4258 -120.3082 -114.5269 -0.6640 -1.1028 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -1220.75620662 Eh
Zero-point correction 0.270655 Eh
Thermal correction to Energy 0.288625 Eh
Thermal correction to Enthalpy 0.289569 Eh
Thermal correction to Gibbs Free Energy 0.219815 Eh
Sum of electronic and zero-point Energies -1220.485552 Eh
Sum of electronic and thermal Energies -1220.467582 Eh
Sum of electronic and thermal Enthalpies -1220.466638 Eh
Sum of electronic and thermal Free Energies -1220.536392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3851 1.5692 -1.7405 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5973 -119.8517 -114.7131 0.7981 -1.3658 0.0886

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