GENERAL INFO

Title: 000062380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1359.12220193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5023 4.1319 -0.3990 4.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6382 -157.1285 -144.4896 -13.8534 -3.5243 -1.2549

JOB |

Energies

Energy Value Units
SCF Done: -1359.12217883 Eh
Zero-point correction 0.417424 Eh
Thermal correction to Energy 0.441359 Eh
Thermal correction to Enthalpy 0.442303 Eh
Thermal correction to Gibbs Free Energy 0.358141 Eh
Sum of electronic and zero-point Energies -1358.704754 Eh
Sum of electronic and thermal Energies -1358.680820 Eh
Sum of electronic and thermal Enthalpies -1358.679876 Eh
Sum of electronic and thermal Free Energies -1358.764038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5998 4.1259 0.3161 4.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6314 -156.8247 -144.6031 14.5737 -3.7049 1.7058

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