GENERAL INFO

Title: 000270101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4S
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: -1390.54633909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4102 -2.7503 -4.1208 6.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7182 -133.3753 -139.0152 20.1709 -1.5417 -6.5527

JOB |

Energies

Energy Value Units
SCF Done: -1390.54636603 Eh
Zero-point correction 0.332198 Eh
Thermal correction to Energy 0.354665 Eh
Thermal correction to Enthalpy 0.355609 Eh
Thermal correction to Gibbs Free Energy 0.277850 Eh
Sum of electronic and zero-point Energies -1390.214168 Eh
Sum of electronic and thermal Energies -1390.191701 Eh
Sum of electronic and thermal Enthalpies -1390.190757 Eh
Sum of electronic and thermal Free Energies -1390.268516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1649 3.5443 -3.7525 6.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9094 -139.6005 -137.9259 18.1710 3.1201 5.4546

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