GENERAL INFO

Title: 000285626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O3S
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: -1239.31486752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5114 4.8949 3.0331 6.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4292 -126.6543 -120.5824 22.8001 -4.8720 -7.8580

JOB |

Energies

Energy Value Units
SCF Done: -1239.31484797 Eh
Zero-point correction 0.313457 Eh
Thermal correction to Energy 0.334703 Eh
Thermal correction to Enthalpy 0.335647 Eh
Thermal correction to Gibbs Free Energy 0.260839 Eh
Sum of electronic and zero-point Energies -1239.001391 Eh
Sum of electronic and thermal Energies -1238.980145 Eh
Sum of electronic and thermal Enthalpies -1238.979201 Eh
Sum of electronic and thermal Free Energies -1239.054009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6523 4.2757 -3.7613 6.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2933 -122.2496 -123.9937 -23.6298 -0.0303 7.7968

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