GENERAL INFO

Title: 000069382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1519.94487132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 0.0093 -0.3742 0.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7440 -102.4169 -102.7100 -1.2572 -0.0957 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1519.94488825 Eh
Zero-point correction 0.249330 Eh
Thermal correction to Energy 0.269386 Eh
Thermal correction to Enthalpy 0.270330 Eh
Thermal correction to Gibbs Free Energy 0.196237 Eh
Sum of electronic and zero-point Energies -1519.695559 Eh
Sum of electronic and thermal Energies -1519.675502 Eh
Sum of electronic and thermal Enthalpies -1519.674558 Eh
Sum of electronic and thermal Free Energies -1519.748651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.0053 0.3744 0.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8022 -102.3583 -102.7114 0.6188 0.1503 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1519.94488825 Eh
Zero-point correction 0.249330 Eh
Thermal correction to Energy 0.269386 Eh
Thermal correction to Enthalpy 0.270330 Eh
Thermal correction to Gibbs Free Energy 0.196237 Eh
Sum of electronic and zero-point Energies -1519.695559 Eh
Sum of electronic and thermal Energies -1519.675502 Eh
Sum of electronic and thermal Enthalpies -1519.674558 Eh
Sum of electronic and thermal Free Energies -1519.748651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.0053 0.3744 0.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8022 -102.3583 -102.7114 0.6188 0.1503 -0.0130

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