GENERAL INFO

Title: 000033014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 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: -1228.70678375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3655 0.8548 2.3210 2.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8147 -125.2337 -141.1333 1.5367 3.0322 -3.1225

JOB |

Energies

Energy Value Units
SCF Done: -1228.70673996 Eh
Zero-point correction 0.396084 Eh
Thermal correction to Energy 0.418284 Eh
Thermal correction to Enthalpy 0.419228 Eh
Thermal correction to Gibbs Free Energy 0.344497 Eh
Sum of electronic and zero-point Energies -1228.310656 Eh
Sum of electronic and thermal Energies -1228.288456 Eh
Sum of electronic and thermal Enthalpies -1228.287512 Eh
Sum of electronic and thermal Free Energies -1228.362243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3233 0.6385 2.3955 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9029 -124.6473 -141.0193 -0.5244 2.9541 -0.7987

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