GENERAL INFO

Title: 000013296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1615.34348425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3650 -2.7930 7.4547 7.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1238 -124.9105 -128.1170 0.0186 2.5535 4.6165

JOB |

Energies

Energy Value Units
SCF Done: -1615.34346870 Eh
Zero-point correction 0.229508 Eh
Thermal correction to Energy 0.249448 Eh
Thermal correction to Enthalpy 0.250392 Eh
Thermal correction to Gibbs Free Energy 0.180608 Eh
Sum of electronic and zero-point Energies -1615.113961 Eh
Sum of electronic and thermal Energies -1615.094021 Eh
Sum of electronic and thermal Enthalpies -1615.093077 Eh
Sum of electronic and thermal Free Energies -1615.162861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2297 2.8634 7.4335 7.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2322 -124.2720 -128.3463 -0.3244 -2.1809 -3.8033

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