GENERAL INFO

Title: 000070367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -1426.16784270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9990 -4.6369 -0.1615 6.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1709 -112.2226 -98.8488 -15.5032 8.7576 0.4696

JOB |

Energies

Energy Value Units
SCF Done: -1426.16777545 Eh
Zero-point correction 0.208945 Eh
Thermal correction to Energy 0.226620 Eh
Thermal correction to Enthalpy 0.227564 Eh
Thermal correction to Gibbs Free Energy 0.157786 Eh
Sum of electronic and zero-point Energies -1425.958830 Eh
Sum of electronic and thermal Energies -1425.941155 Eh
Sum of electronic and thermal Enthalpies -1425.940211 Eh
Sum of electronic and thermal Free Energies -1426.009989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3958 2.5961 -3.3860 6.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6019 -102.6046 -104.0415 -0.1381 -13.9389 4.9463

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