GENERAL INFO

Title: 000109591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1506.94105256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0041 -0.2477 -0.1653 6.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4058 -169.0934 -127.4435 -1.6748 -6.8669 -0.7986

JOB |

Energies

Energy Value Units
SCF Done: -1506.94103949 Eh
Zero-point correction 0.444424 Eh
Thermal correction to Energy 0.471998 Eh
Thermal correction to Enthalpy 0.472942 Eh
Thermal correction to Gibbs Free Energy 0.384776 Eh
Sum of electronic and zero-point Energies -1506.496616 Eh
Sum of electronic and thermal Energies -1506.469041 Eh
Sum of electronic and thermal Enthalpies -1506.468097 Eh
Sum of electronic and thermal Free Energies -1506.556264 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0229 0.9727 0.1024 6.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
21.7406 -127.5170 -169.1307 -3.3217 0.1328 0.2048

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