GENERAL INFO

Title: 000065890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39795
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: -1539.56762515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2445 2.6588 0.6858 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1994 -118.3888 -116.2684 -8.5108 2.7220 2.4946

JOB |

Energies

Energy Value Units
SCF Done: -1539.56759421 Eh
Zero-point correction 0.219795 Eh
Thermal correction to Energy 0.239486 Eh
Thermal correction to Enthalpy 0.240430 Eh
Thermal correction to Gibbs Free Energy 0.164397 Eh
Sum of electronic and zero-point Energies -1539.347799 Eh
Sum of electronic and thermal Energies -1539.328108 Eh
Sum of electronic and thermal Enthalpies -1539.327164 Eh
Sum of electronic and thermal Free Energies -1539.403197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 2.4413 -1.2534 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2013 -118.6461 -115.3760 8.7110 0.6161 -1.9387

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