GENERAL INFO

Title: 000047307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 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: -1669.54143129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5901 -5.8406 -3.6825 8.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6321 -145.2461 -130.8642 8.1002 -4.9728 -4.1463

JOB |

Energies

Energy Value Units
SCF Done: -1669.54136326 Eh
Zero-point correction 0.223318 Eh
Thermal correction to Energy 0.243970 Eh
Thermal correction to Enthalpy 0.244914 Eh
Thermal correction to Gibbs Free Energy 0.169488 Eh
Sum of electronic and zero-point Energies -1669.318045 Eh
Sum of electronic and thermal Energies -1669.297393 Eh
Sum of electronic and thermal Enthalpies -1669.296449 Eh
Sum of electronic and thermal Free Energies -1669.371875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7439 4.8150 -0.2700 8.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9313 -138.0824 -131.8456 -2.6871 10.2079 2.0797

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