GENERAL INFO

Title: 000265911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S
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: -1183.78983040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6358 -7.4854 1.7668 7.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2036 -134.8198 -114.4489 4.6392 -4.0844 5.9035

JOB |

Energies

Energy Value Units
SCF Done: -1183.78981193 Eh
Zero-point correction 0.281533 Eh
Thermal correction to Energy 0.301764 Eh
Thermal correction to Enthalpy 0.302709 Eh
Thermal correction to Gibbs Free Energy 0.229597 Eh
Sum of electronic and zero-point Energies -1183.508278 Eh
Sum of electronic and thermal Energies -1183.488047 Eh
Sum of electronic and thermal Enthalpies -1183.487103 Eh
Sum of electronic and thermal Free Energies -1183.560215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7634 -7.4252 1.8938 7.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1909 -132.9426 -114.4820 4.1646 -4.1093 5.8989

Report data Creative Commons License
This HTML file Creative Commons License