GENERAL INFO

Title: 000162768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 7 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: -1841.90680625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7348 5.7475 4.5464 8.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3511 -181.9472 -190.7374 -29.0834 18.6603 -14.0235

JOB |

Energies

Energy Value Units
SCF Done: -1841.90658863 Eh
Zero-point correction 0.414016 Eh
Thermal correction to Energy 0.444565 Eh
Thermal correction to Enthalpy 0.445509 Eh
Thermal correction to Gibbs Free Energy 0.350223 Eh
Sum of electronic and zero-point Energies -1841.492573 Eh
Sum of electronic and thermal Energies -1841.462024 Eh
Sum of electronic and thermal Enthalpies -1841.461079 Eh
Sum of electronic and thermal Free Energies -1841.556366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4510 5.1200 -5.9522 8.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9906 -184.0573 -192.6642 31.9835 14.0611 14.0772

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