GENERAL INFO

Title: 000004165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -1539.22916344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8812 8.3314 -5.2275 10.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6568 -125.5996 -122.5629 -12.1652 -7.1038 6.0983

JOB |

Energies

Energy Value Units
SCF Done: -1539.22912622 Eh
Zero-point correction 0.219046 Eh
Thermal correction to Energy 0.237223 Eh
Thermal correction to Enthalpy 0.238167 Eh
Thermal correction to Gibbs Free Energy 0.173228 Eh
Sum of electronic and zero-point Energies -1539.010080 Eh
Sum of electronic and thermal Energies -1538.991903 Eh
Sum of electronic and thermal Enthalpies -1538.990959 Eh
Sum of electronic and thermal Free Energies -1539.055898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6036 8.6031 4.8683 10.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9729 -122.9784 -122.3497 12.7511 -6.6713 -4.2352

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