GENERAL INFO

Title: 000298640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5S
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: -1541.83074028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0867 -2.7057 3.7199 5.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8582 -152.7430 -164.8509 3.7480 -11.9027 -5.3833

JOB |

Energies

Energy Value Units
SCF Done: -1541.83078339 Eh
Zero-point correction 0.344288 Eh
Thermal correction to Energy 0.369947 Eh
Thermal correction to Enthalpy 0.370891 Eh
Thermal correction to Gibbs Free Energy 0.286269 Eh
Sum of electronic and zero-point Energies -1541.486495 Eh
Sum of electronic and thermal Energies -1541.460836 Eh
Sum of electronic and thermal Enthalpies -1541.459892 Eh
Sum of electronic and thermal Free Energies -1541.544514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5811 4.5701 -1.7667 5.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9075 -149.5378 -166.5798 -2.0602 8.6437 3.5820

Report data Creative Commons License
This HTML file Creative Commons License