GENERAL INFO

Title: 000215704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O3S
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: -1390.33933505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7256 -2.2008 -1.9290 7.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9125 -147.3302 -146.7284 2.4007 -20.2385 4.8767

JOB |

Energies

Energy Value Units
SCF Done: -1390.33930161 Eh
Zero-point correction 0.316916 Eh
Thermal correction to Energy 0.338890 Eh
Thermal correction to Enthalpy 0.339834 Eh
Thermal correction to Gibbs Free Energy 0.263782 Eh
Sum of electronic and zero-point Energies -1390.022386 Eh
Sum of electronic and thermal Energies -1390.000412 Eh
Sum of electronic and thermal Enthalpies -1389.999467 Eh
Sum of electronic and thermal Free Energies -1390.075520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6379 -2.4046 -1.9883 7.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2598 -147.4199 -147.2046 2.7400 -19.6108 4.2067

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