GENERAL INFO

Title: 000114318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1323.22262048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0736 -2.7528 0.0188 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5874 -146.4927 -158.1585 0.3469 1.1624 -4.5135

JOB |

Energies

Energy Value Units
SCF Done: -1323.22257013 Eh
Zero-point correction 0.439872 Eh
Thermal correction to Energy 0.463626 Eh
Thermal correction to Enthalpy 0.464570 Eh
Thermal correction to Gibbs Free Energy 0.385247 Eh
Sum of electronic and zero-point Energies -1322.782698 Eh
Sum of electronic and thermal Energies -1322.758944 Eh
Sum of electronic and thermal Enthalpies -1322.758000 Eh
Sum of electronic and thermal Free Energies -1322.837324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0631 1.5722 -0.1519 3.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0136 -145.8835 -157.6139 -1.9742 -2.8607 -4.2126

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