GENERAL INFO

Title: 000246370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3S
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: -1237.10389680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0895 -2.7635 -1.4467 3.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8158 -118.6412 -124.9017 10.8706 -1.5026 -2.0491

JOB |

Energies

Energy Value Units
SCF Done: -1237.10383711 Eh
Zero-point correction 0.273247 Eh
Thermal correction to Energy 0.292680 Eh
Thermal correction to Enthalpy 0.293624 Eh
Thermal correction to Gibbs Free Energy 0.222487 Eh
Sum of electronic and zero-point Energies -1236.830590 Eh
Sum of electronic and thermal Energies -1236.811157 Eh
Sum of electronic and thermal Enthalpies -1236.810213 Eh
Sum of electronic and thermal Free Energies -1236.881350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4651 2.6658 1.8951 3.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3423 -124.3248 -125.8300 -6.0630 -0.2267 -1.8267

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