GENERAL INFO

Title: 000057647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 4 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: -1618.80828363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7235 4.0765 -3.2471 9.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2428 -162.0521 -167.6215 -6.2956 9.2573 5.1194

JOB |

Energies

Energy Value Units
SCF Done: -1618.80810246 Eh
Zero-point correction 0.450043 Eh
Thermal correction to Energy 0.477263 Eh
Thermal correction to Enthalpy 0.478207 Eh
Thermal correction to Gibbs Free Energy 0.388561 Eh
Sum of electronic and zero-point Energies -1618.358059 Eh
Sum of electronic and thermal Energies -1618.330840 Eh
Sum of electronic and thermal Enthalpies -1618.329895 Eh
Sum of electronic and thermal Free Energies -1618.419541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5147 -1.0421 -5.4093 9.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7854 -159.4607 -172.0427 0.3672 -11.9540 1.9525

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