GENERAL INFO

Title: 000282568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180737
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: -1315.10105146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 3.9599 3.6506 5.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0180 -138.3899 -140.0390 -9.4676 -4.8196 -5.4794

JOB |

Energies

Energy Value Units
SCF Done: -1315.10106690 Eh
Zero-point correction 0.309207 Eh
Thermal correction to Energy 0.331227 Eh
Thermal correction to Enthalpy 0.332172 Eh
Thermal correction to Gibbs Free Energy 0.253509 Eh
Sum of electronic and zero-point Energies -1314.791860 Eh
Sum of electronic and thermal Energies -1314.769839 Eh
Sum of electronic and thermal Enthalpies -1314.768895 Eh
Sum of electronic and thermal Free Energies -1314.847558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 3.8206 -3.7967 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9547 -138.0957 -140.5324 8.9257 -4.7827 5.5054

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