GENERAL INFO

Title: 000068134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1480.67498296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 0.8171 0.0875 0.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3436 -93.3350 -112.4125 -0.0091 -5.6756 1.4174

JOB |

Energies

Energy Value Units
SCF Done: -1480.67499105 Eh
Zero-point correction 0.220396 Eh
Thermal correction to Energy 0.239039 Eh
Thermal correction to Enthalpy 0.239983 Eh
Thermal correction to Gibbs Free Energy 0.170118 Eh
Sum of electronic and zero-point Energies -1480.454595 Eh
Sum of electronic and thermal Energies -1480.435952 Eh
Sum of electronic and thermal Enthalpies -1480.435008 Eh
Sum of electronic and thermal Free Energies -1480.504873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 0.8211 -0.0303 0.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2149 -92.3514 -112.6394 -0.0493 5.1772 -0.0573

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