GENERAL INFO

Title: 000210221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.51548149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8665 1.2489 -0.7878 1.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8323 -108.5251 -101.1759 2.2296 3.8120 -9.1470

JOB |

Energies

Energy Value Units
SCF Done: -1090.51548474 Eh
Zero-point correction 0.329887 Eh
Thermal correction to Energy 0.348973 Eh
Thermal correction to Enthalpy 0.349917 Eh
Thermal correction to Gibbs Free Energy 0.282111 Eh
Sum of electronic and zero-point Energies -1090.185598 Eh
Sum of electronic and thermal Energies -1090.166512 Eh
Sum of electronic and thermal Enthalpies -1090.165567 Eh
Sum of electronic and thermal Free Energies -1090.233373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3249 -2.0480 -0.0178 2.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7235 -95.1387 -114.0437 -0.6348 -5.2492 3.4575

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