GENERAL INFO

Title: 000124077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91040
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: -1243.53735869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4557 0.2115 0.1930 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4009 -120.5585 -145.2603 2.1126 2.9762 1.1475

JOB |

Energies

Energy Value Units
SCF Done: -1243.53727381 Eh
Zero-point correction 0.362058 Eh
Thermal correction to Energy 0.383445 Eh
Thermal correction to Enthalpy 0.384389 Eh
Thermal correction to Gibbs Free Energy 0.307987 Eh
Sum of electronic and zero-point Energies -1243.175216 Eh
Sum of electronic and thermal Energies -1243.153829 Eh
Sum of electronic and thermal Enthalpies -1243.152884 Eh
Sum of electronic and thermal Free Energies -1243.229286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4131 -0.6089 0.0914 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0635 -121.2775 -145.1043 3.7416 -3.0629 -0.2693

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