GENERAL INFO

Title: 000290030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2S
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: -1315.31677715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 1.8836 0.8847 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3096 -125.2469 -138.8041 -5.7158 -5.2473 -0.5889

JOB |

Energies

Energy Value Units
SCF Done: -1315.31681153 Eh
Zero-point correction 0.313564 Eh
Thermal correction to Energy 0.334954 Eh
Thermal correction to Enthalpy 0.335898 Eh
Thermal correction to Gibbs Free Energy 0.259491 Eh
Sum of electronic and zero-point Energies -1315.003248 Eh
Sum of electronic and thermal Energies -1314.981857 Eh
Sum of electronic and thermal Enthalpies -1314.980913 Eh
Sum of electronic and thermal Free Energies -1315.057321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7507 -1.7929 -0.6870 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7492 -127.1341 -138.2984 5.0550 4.5529 -2.5112

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