GENERAL INFO

Title: 000267948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4S2
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: -1576.31686702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 -1.2013 1.3750 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9810 -121.3922 -117.3693 16.6920 -29.6833 2.4324

JOB |

Energies

Energy Value Units
SCF Done: -1576.31686400 Eh
Zero-point correction 0.203818 Eh
Thermal correction to Energy 0.222436 Eh
Thermal correction to Enthalpy 0.223380 Eh
Thermal correction to Gibbs Free Energy 0.152748 Eh
Sum of electronic and zero-point Energies -1576.113046 Eh
Sum of electronic and thermal Energies -1576.094428 Eh
Sum of electronic and thermal Enthalpies -1576.093484 Eh
Sum of electronic and thermal Free Energies -1576.164116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1058 1.9000 0.0591 3.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5327 -123.2014 -118.5754 -35.5793 -0.0299 0.1007

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