GENERAL INFO

Title: 000119464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 3 S 1
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: -1007.43823156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4224 -3.6201 -0.5984 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5597 -81.0595 -84.4516 -0.2296 6.5171 0.8776

JOB |

Energies

Energy Value Units
SCF Done: -1007.43823572 Eh
Zero-point correction 0.210350 Eh
Thermal correction to Energy 0.227488 Eh
Thermal correction to Enthalpy 0.228433 Eh
Thermal correction to Gibbs Free Energy 0.163892 Eh
Sum of electronic and zero-point Energies -1007.227886 Eh
Sum of electronic and thermal Energies -1007.210747 Eh
Sum of electronic and thermal Enthalpies -1007.209803 Eh
Sum of electronic and thermal Free Energies -1007.274344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3851 3.6973 -0.4437 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4670 -80.4462 -84.9449 0.7994 -5.4990 -0.1372

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