GENERAL INFO

Title: 000094170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -1029.59820528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8353 2.7102 -0.1891 3.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2703 -103.9716 -92.4942 -6.1685 -5.5633 1.8623

JOB |

Energies

Energy Value Units
SCF Done: -1029.59819016 Eh
Zero-point correction 0.234413 Eh
Thermal correction to Energy 0.250249 Eh
Thermal correction to Enthalpy 0.251193 Eh
Thermal correction to Gibbs Free Energy 0.186045 Eh
Sum of electronic and zero-point Energies -1029.363777 Eh
Sum of electronic and thermal Energies -1029.347941 Eh
Sum of electronic and thermal Enthalpies -1029.346997 Eh
Sum of electronic and thermal Free Energies -1029.412146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7649 -2.7876 0.0736 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8824 -105.3596 -92.1066 -5.2206 6.1076 -0.4829

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