GENERAL INFO

Title: 000059185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -1030.52372628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5223 -1.3227 0.9164 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0956 -103.9096 -97.8754 4.2813 -5.4817 -4.7128

JOB |

Energies

Energy Value Units
SCF Done: -1030.52371759 Eh
Zero-point correction 0.240480 Eh
Thermal correction to Energy 0.256832 Eh
Thermal correction to Enthalpy 0.257776 Eh
Thermal correction to Gibbs Free Energy 0.192113 Eh
Sum of electronic and zero-point Energies -1030.283238 Eh
Sum of electronic and thermal Energies -1030.266886 Eh
Sum of electronic and thermal Enthalpies -1030.265942 Eh
Sum of electronic and thermal Free Energies -1030.331605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5042 1.3574 0.8952 2.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3930 -103.6337 -98.0338 4.4065 4.8594 4.8439

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