GENERAL INFO

Title: 000148428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2 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: -1085.82016796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7746 1.7805 -1.3438 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9992 -100.9739 -106.1663 1.3375 -0.7204 1.3874

JOB |

Energies

Energy Value Units
SCF Done: -1085.82018086 Eh
Zero-point correction 0.252337 Eh
Thermal correction to Energy 0.270928 Eh
Thermal correction to Enthalpy 0.271872 Eh
Thermal correction to Gibbs Free Energy 0.203947 Eh
Sum of electronic and zero-point Energies -1085.567844 Eh
Sum of electronic and thermal Energies -1085.549253 Eh
Sum of electronic and thermal Enthalpies -1085.548309 Eh
Sum of electronic and thermal Free Energies -1085.616234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7247 2.0861 0.8362 2.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9449 -102.0275 -105.1343 -2.5102 -0.5061 -2.5272

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