GENERAL INFO

Title: 000108021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 6 O 4 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: -1688.04445275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 -4.6186 2.1278 5.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4495 -181.6017 -171.6008 9.1168 -1.8418 -0.2294

JOB |

Energies

Energy Value Units
SCF Done: -1688.04441870 Eh
Zero-point correction 0.415366 Eh
Thermal correction to Energy 0.442825 Eh
Thermal correction to Enthalpy 0.443769 Eh
Thermal correction to Gibbs Free Energy 0.354803 Eh
Sum of electronic and zero-point Energies -1687.629052 Eh
Sum of electronic and thermal Energies -1687.601594 Eh
Sum of electronic and thermal Enthalpies -1687.600649 Eh
Sum of electronic and thermal Free Energies -1687.689616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 -3.9917 3.1508 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0065 -181.6741 -171.6161 7.1205 -4.1511 2.1156

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