GENERAL INFO

Title: 000021726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1243.54798220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9291 -0.9047 2.8271 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3462 -116.8638 -146.0794 -11.5619 4.0454 -5.0326

JOB |

Energies

Energy Value Units
SCF Done: -1243.54797920 Eh
Zero-point correction 0.362620 Eh
Thermal correction to Energy 0.384317 Eh
Thermal correction to Enthalpy 0.385261 Eh
Thermal correction to Gibbs Free Energy 0.307566 Eh
Sum of electronic and zero-point Energies -1243.185359 Eh
Sum of electronic and thermal Energies -1243.163662 Eh
Sum of electronic and thermal Enthalpies -1243.162718 Eh
Sum of electronic and thermal Free Energies -1243.240413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 -0.9372 2.8132 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5490 -116.5900 -145.9892 -11.6730 3.8170 -4.9385

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