GENERAL INFO

Title: 000099729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 3 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: -1405.35702589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 2.0543 1.2900 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7638 -100.4552 -105.2084 1.0886 11.8998 -0.0698

JOB |

Energies

Energy Value Units
SCF Done: -1405.35710513 Eh
Zero-point correction 0.214407 Eh
Thermal correction to Energy 0.231559 Eh
Thermal correction to Enthalpy 0.232503 Eh
Thermal correction to Gibbs Free Energy 0.166153 Eh
Sum of electronic and zero-point Energies -1405.142698 Eh
Sum of electronic and thermal Energies -1405.125546 Eh
Sum of electronic and thermal Enthalpies -1405.124602 Eh
Sum of electronic and thermal Free Energies -1405.190952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2737 1.3365 -2.0359 3.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1656 -100.6275 -101.9131 5.9787 9.8824 -0.9832

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