GENERAL INFO

Title: 000033972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1 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: -1009.44964083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7921 0.3352 -0.6972 1.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8078 -88.4886 -101.1725 -2.1838 -1.3744 -1.4644

JOB |

Energies

Energy Value Units
SCF Done: -1009.44973676 Eh
Zero-point correction 0.234230 Eh
Thermal correction to Energy 0.247982 Eh
Thermal correction to Enthalpy 0.248926 Eh
Thermal correction to Gibbs Free Energy 0.192070 Eh
Sum of electronic and zero-point Energies -1009.215507 Eh
Sum of electronic and thermal Energies -1009.201755 Eh
Sum of electronic and thermal Enthalpies -1009.200810 Eh
Sum of electronic and thermal Free Energies -1009.257667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 0.2219 0.7498 1.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6073 -89.0117 -100.5959 2.3945 -1.4890 3.0302

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