GENERAL INFO

Title: 000298372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3S
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: -1314.22328217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5704 -8.9508 -4.0561 10.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3850 -144.8450 -119.4537 -22.3953 -2.7716 -2.7014

JOB |

Energies

Energy Value Units
SCF Done: -1314.22328009 Eh
Zero-point correction 0.304604 Eh
Thermal correction to Energy 0.326657 Eh
Thermal correction to Enthalpy 0.327602 Eh
Thermal correction to Gibbs Free Energy 0.251863 Eh
Sum of electronic and zero-point Energies -1313.918676 Eh
Sum of electronic and thermal Energies -1313.896623 Eh
Sum of electronic and thermal Enthalpies -1313.895679 Eh
Sum of electronic and thermal Free Energies -1313.971417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6577 -9.6310 1.7873 10.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2533 -143.4602 -119.5188 23.4126 3.3862 -3.6407

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