GENERAL INFO

Title: 000093659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1517.18544107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9992 4.6537 -7.7457 10.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6917 -113.3684 -107.1046 12.7307 6.9459 12.9716

JOB |

Energies

Energy Value Units
SCF Done: -1517.18539320 Eh
Zero-point correction 0.199726 Eh
Thermal correction to Energy 0.218308 Eh
Thermal correction to Enthalpy 0.219252 Eh
Thermal correction to Gibbs Free Energy 0.152820 Eh
Sum of electronic and zero-point Energies -1516.985667 Eh
Sum of electronic and thermal Energies -1516.967085 Eh
Sum of electronic and thermal Enthalpies -1516.966141 Eh
Sum of electronic and thermal Free Energies -1517.032573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6809 4.2529 8.1642 10.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0049 -109.9374 -109.1536 -13.9454 6.0188 -12.0303

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