GENERAL INFO

Title: 000051671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 5 O 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: -1637.01600527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4801 0.9347 4.6330 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8176 -176.8742 -174.4629 -1.4599 -9.3165 -2.7545

JOB |

Energies

Energy Value Units
SCF Done: -1637.01585411 Eh
Zero-point correction 0.452312 Eh
Thermal correction to Energy 0.480992 Eh
Thermal correction to Enthalpy 0.481936 Eh
Thermal correction to Gibbs Free Energy 0.390633 Eh
Sum of electronic and zero-point Energies -1636.563542 Eh
Sum of electronic and thermal Energies -1636.534862 Eh
Sum of electronic and thermal Enthalpies -1636.533918 Eh
Sum of electronic and thermal Free Energies -1636.625221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7752 -3.4183 3.6932 5.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4988 -178.3025 -176.9766 -7.1024 9.1006 1.4840

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