GENERAL INFO

Title: 000091842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58821
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: -1028.58274489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0420 1.7986 -3.2238 8.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1188 -69.5711 -86.9609 -0.7823 9.2682 -2.0920

JOB |

Energies

Energy Value Units
SCF Done: -1028.58269703 Eh
Zero-point correction 0.222302 Eh
Thermal correction to Energy 0.237342 Eh
Thermal correction to Enthalpy 0.238286 Eh
Thermal correction to Gibbs Free Energy 0.179845 Eh
Sum of electronic and zero-point Energies -1028.360395 Eh
Sum of electronic and thermal Energies -1028.345355 Eh
Sum of electronic and thermal Enthalpies -1028.344411 Eh
Sum of electronic and thermal Free Energies -1028.402852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6247 -3.0273 1.6164 10.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7182 -69.4029 -87.0956 2.9992 -8.6335 4.7133

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