GENERAL INFO

Title: 000032778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 O 5 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: -1824.16837690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7678 -2.8334 -4.4752 5.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2264 -216.3559 -189.4643 20.8470 10.7532 -16.8920

JOB |

Energies

Energy Value Units
SCF Done: -1824.16831602 Eh
Zero-point correction 0.457819 Eh
Thermal correction to Energy 0.489428 Eh
Thermal correction to Enthalpy 0.490372 Eh
Thermal correction to Gibbs Free Energy 0.391583 Eh
Sum of electronic and zero-point Energies -1823.710497 Eh
Sum of electronic and thermal Energies -1823.678888 Eh
Sum of electronic and thermal Enthalpies -1823.677944 Eh
Sum of electronic and thermal Free Energies -1823.776733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 2.2427 -4.2338 5.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6245 -198.3864 -185.6783 35.0436 -15.5241 9.1021

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