GENERAL INFO

Title: 000112992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 5 S 2
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: -1863.50898664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 -1.1048 7.3961 7.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7905 -148.1283 -164.6021 10.7363 -13.5998 5.3870

JOB |

Energies

Energy Value Units
SCF Done: -1863.50897953 Eh
Zero-point correction 0.329755 Eh
Thermal correction to Energy 0.356125 Eh
Thermal correction to Enthalpy 0.357069 Eh
Thermal correction to Gibbs Free Energy 0.273400 Eh
Sum of electronic and zero-point Energies -1863.179225 Eh
Sum of electronic and thermal Energies -1863.152854 Eh
Sum of electronic and thermal Enthalpies -1863.151910 Eh
Sum of electronic and thermal Free Energies -1863.235580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 1.2627 7.3680 7.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8128 -145.5736 -163.2569 -0.9666 -13.1729 -0.7988

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