GENERAL INFO

Title: 000225462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3S
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: -1277.37644155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1173 4.4134 4.3463 6.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4217 -140.2809 -128.7882 -11.1288 18.9435 -0.8860

JOB |

Energies

Energy Value Units
SCF Done: -1277.37630806 Eh
Zero-point correction 0.323041 Eh
Thermal correction to Energy 0.343782 Eh
Thermal correction to Enthalpy 0.344726 Eh
Thermal correction to Gibbs Free Energy 0.269447 Eh
Sum of electronic and zero-point Energies -1277.053267 Eh
Sum of electronic and thermal Energies -1277.032527 Eh
Sum of electronic and thermal Enthalpies -1277.031582 Eh
Sum of electronic and thermal Free Energies -1277.106861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7244 -4.9576 -4.0108 6.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2357 -141.8611 -128.4771 6.1615 -20.1154 1.2900

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