GENERAL INFO

Title: 000180658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -994.660862074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1385 0.5359 -0.6510 2.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9664 -97.2339 -94.0020 2.4737 3.3826 2.3696

JOB |

Energies

Energy Value Units
SCF Done: -994.660900596 Eh
Zero-point correction 0.265188 Eh
Thermal correction to Energy 0.281818 Eh
Thermal correction to Enthalpy 0.282762 Eh
Thermal correction to Gibbs Free Energy 0.215858 Eh
Sum of electronic and zero-point Energies -994.395713 Eh
Sum of electronic and thermal Energies -994.379083 Eh
Sum of electronic and thermal Enthalpies -994.378139 Eh
Sum of electronic and thermal Free Energies -994.445043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1451 -0.5921 0.5790 2.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5633 -97.0089 -95.1995 -3.1573 -3.5344 2.3338

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