GENERAL INFO

Title: 000290281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4S2
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: -1652.53812204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6444 2.0374 -2.0579 6.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4107 -140.4706 -130.0859 -22.4318 -2.0281 5.2446

JOB |

Energies

Energy Value Units
SCF Done: -1652.53807319 Eh
Zero-point correction 0.217026 Eh
Thermal correction to Energy 0.235645 Eh
Thermal correction to Enthalpy 0.236589 Eh
Thermal correction to Gibbs Free Energy 0.167863 Eh
Sum of electronic and zero-point Energies -1652.321047 Eh
Sum of electronic and thermal Energies -1652.302428 Eh
Sum of electronic and thermal Enthalpies -1652.301484 Eh
Sum of electronic and thermal Free Energies -1652.370210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6603 -2.4022 1.5580 6.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0372 -141.0468 -128.2400 22.2588 7.0312 2.5607

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