GENERAL INFO

Title: 000084136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1452.49770271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8860 1.6688 0.5073 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3288 -148.0895 -165.7957 8.7141 -0.8480 2.1905

JOB |

Energies

Energy Value Units
SCF Done: -1452.49776618 Eh
Zero-point correction 0.436241 Eh
Thermal correction to Energy 0.461725 Eh
Thermal correction to Enthalpy 0.462670 Eh
Thermal correction to Gibbs Free Energy 0.379774 Eh
Sum of electronic and zero-point Energies -1452.061525 Eh
Sum of electronic and thermal Energies -1452.036041 Eh
Sum of electronic and thermal Enthalpies -1452.035097 Eh
Sum of electronic and thermal Free Energies -1452.117992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9600 -1.6269 -0.3370 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3995 -147.0139 -166.0331 -8.6094 1.9016 0.1012

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