GENERAL INFO

Title: 000295262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2S
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: -1238.05437227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0426 4.8667 -1.4156 6.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5852 -109.1567 -131.5443 -10.5589 -11.0985 1.3669

JOB |

Energies

Energy Value Units
SCF Done: -1238.05436129 Eh
Zero-point correction 0.280897 Eh
Thermal correction to Energy 0.300646 Eh
Thermal correction to Enthalpy 0.301591 Eh
Thermal correction to Gibbs Free Energy 0.229770 Eh
Sum of electronic and zero-point Energies -1237.773464 Eh
Sum of electronic and thermal Energies -1237.753715 Eh
Sum of electronic and thermal Enthalpies -1237.752771 Eh
Sum of electronic and thermal Free Energies -1237.824592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1651 4.6334 1.7929 6.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1576 -110.4158 -131.0569 13.5821 -10.1046 0.2042

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