GENERAL INFO

Title: 000267384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3S
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: -1368.31440214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1808 5.6865 1.3616 7.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8088 -126.2586 -143.6341 15.9469 -0.2470 0.2603

JOB |

Energies

Energy Value Units
SCF Done: -1368.31440022 Eh
Zero-point correction 0.297736 Eh
Thermal correction to Energy 0.320286 Eh
Thermal correction to Enthalpy 0.321230 Eh
Thermal correction to Gibbs Free Energy 0.241645 Eh
Sum of electronic and zero-point Energies -1368.016665 Eh
Sum of electronic and thermal Energies -1367.994114 Eh
Sum of electronic and thermal Enthalpies -1367.993170 Eh
Sum of electronic and thermal Free Energies -1368.072755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9052 6.5306 0.7598 7.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8594 -132.7926 -143.4779 10.4477 2.1859 0.5418

Report data Creative Commons License
This HTML file Creative Commons License