GENERAL INFO

Title: 000134014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1087.05284987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.3178 0.0001 3.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3052 -124.7341 -102.2296 -0.0010 -1.3962 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1087.05284654 Eh
Zero-point correction 0.280413 Eh
Thermal correction to Energy 0.298598 Eh
Thermal correction to Enthalpy 0.299542 Eh
Thermal correction to Gibbs Free Energy 0.232082 Eh
Sum of electronic and zero-point Energies -1086.772434 Eh
Sum of electronic and thermal Energies -1086.754249 Eh
Sum of electronic and thermal Enthalpies -1086.753305 Eh
Sum of electronic and thermal Free Energies -1086.820765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3178 0.0000 3.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3182 -125.8587 -102.2167 -0.0001 1.4456 0.0000

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