GENERAL INFO

Title: 000011426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 4 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: -1598.42950617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.7719 -0.0013 0.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4069 -111.5799 -128.2547 -0.0051 18.0816 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1598.42948553 Eh
Zero-point correction 0.303877 Eh
Thermal correction to Energy 0.327578 Eh
Thermal correction to Enthalpy 0.328522 Eh
Thermal correction to Gibbs Free Energy 0.245350 Eh
Sum of electronic and zero-point Energies -1598.125609 Eh
Sum of electronic and thermal Energies -1598.101908 Eh
Sum of electronic and thermal Enthalpies -1598.100964 Eh
Sum of electronic and thermal Free Energies -1598.184136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.7726 -0.0010 0.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1556 -111.6971 -130.5022 0.0036 -16.1041 0.0005

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