GENERAL INFO

Title: 000186333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1108.83125196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5348 0.7518 0.0900 2.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4598 -105.8306 -120.9520 -1.4104 0.2198 2.0336

JOB |

Energies

Energy Value Units
SCF Done: -1108.83121969 Eh
Zero-point correction 0.283527 Eh
Thermal correction to Energy 0.301274 Eh
Thermal correction to Enthalpy 0.302219 Eh
Thermal correction to Gibbs Free Energy 0.234125 Eh
Sum of electronic and zero-point Energies -1108.547692 Eh
Sum of electronic and thermal Energies -1108.529945 Eh
Sum of electronic and thermal Enthalpies -1108.529001 Eh
Sum of electronic and thermal Free Energies -1108.597094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4851 -0.8638 0.2757 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0965 -106.4226 -120.0886 2.0962 -1.5699 -4.0522

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