GENERAL INFO

Title: 000085030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.57326173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0067 -0.0093 4.1099 10.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0376 -81.1501 -89.0284 -3.5165 -14.3133 -2.6709

JOB |

Energies

Energy Value Units
SCF Done: -1028.57326066 Eh
Zero-point correction 0.221677 Eh
Thermal correction to Energy 0.237600 Eh
Thermal correction to Enthalpy 0.238544 Eh
Thermal correction to Gibbs Free Energy 0.173758 Eh
Sum of electronic and zero-point Energies -1028.351583 Eh
Sum of electronic and thermal Energies -1028.335661 Eh
Sum of electronic and thermal Enthalpies -1028.334717 Eh
Sum of electronic and thermal Free Energies -1028.399503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9252 -2.9415 -3.1485 12.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9717 -82.5829 -87.5522 -5.0700 -11.4378 -3.9211

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