GENERAL INFO

Title: 000285018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S
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: -1181.47155340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7343 1.4714 0.7405 8.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9161 -105.1832 -123.2227 -11.2290 -1.3347 4.6196

JOB |

Energies

Energy Value Units
SCF Done: -1181.47158117 Eh
Zero-point correction 0.240872 Eh
Thermal correction to Energy 0.258329 Eh
Thermal correction to Enthalpy 0.259273 Eh
Thermal correction to Gibbs Free Energy 0.192659 Eh
Sum of electronic and zero-point Energies -1181.230709 Eh
Sum of electronic and thermal Energies -1181.213252 Eh
Sum of electronic and thermal Enthalpies -1181.212308 Eh
Sum of electronic and thermal Free Energies -1181.278922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7148 1.7427 0.0035 8.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7406 -103.5511 -124.2956 10.0446 0.0815 -0.0073

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