GENERAL INFO

Title: 000020294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1110.31629872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3237 -2.8642 1.4710 8.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3683 -99.1720 -105.5941 5.5355 -2.8562 6.3379

JOB |

Energies

Energy Value Units
SCF Done: -1110.31624782 Eh
Zero-point correction 0.318291 Eh
Thermal correction to Energy 0.336411 Eh
Thermal correction to Enthalpy 0.337355 Eh
Thermal correction to Gibbs Free Energy 0.269504 Eh
Sum of electronic and zero-point Energies -1109.997956 Eh
Sum of electronic and thermal Energies -1109.979837 Eh
Sum of electronic and thermal Enthalpies -1109.978893 Eh
Sum of electronic and thermal Free Energies -1110.046744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4234 1.4651 2.7214 7.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2294 -96.0567 -108.8563 1.8644 4.8545 -2.3795

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