GENERAL INFO

Title: 000123731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 9 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: -1915.08225866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2227 -1.9797 -3.1904 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1207 -158.7835 -180.9374 24.1584 -5.5383 -2.6710

JOB |

Energies

Energy Value Units
SCF Done: -1915.08220011 Eh
Zero-point correction 0.389967 Eh
Thermal correction to Energy 0.421837 Eh
Thermal correction to Enthalpy 0.422782 Eh
Thermal correction to Gibbs Free Energy 0.320918 Eh
Sum of electronic and zero-point Energies -1914.692233 Eh
Sum of electronic and thermal Energies -1914.660363 Eh
Sum of electronic and thermal Enthalpies -1914.659419 Eh
Sum of electronic and thermal Free Energies -1914.761282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4782 1.5563 2.9906 6.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5126 -157.2610 -181.7971 -24.8139 2.9685 -0.0927

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