GENERAL INFO

Title: 000094457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1747.04412809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5034 6.4613 2.6056 7.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8762 -146.9629 -141.8975 -4.6486 -7.8505 -0.6225

JOB |

Energies

Energy Value Units
SCF Done: -1747.04409853 Eh
Zero-point correction 0.260863 Eh
Thermal correction to Energy 0.282482 Eh
Thermal correction to Enthalpy 0.283426 Eh
Thermal correction to Gibbs Free Energy 0.206391 Eh
Sum of electronic and zero-point Energies -1746.783235 Eh
Sum of electronic and thermal Energies -1746.761617 Eh
Sum of electronic and thermal Enthalpies -1746.760672 Eh
Sum of electronic and thermal Free Energies -1746.837707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8307 -4.0451 -5.1419 7.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6540 -143.7804 -147.4771 -7.0283 0.6718 -3.0105

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