GENERAL INFO

Title: 000048682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1690.73731826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2652 -1.5009 -0.1650 22.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9145 -129.8197 -164.2553 -28.6301 32.5832 -14.1613

JOB |

Energies

Energy Value Units
SCF Done: -1690.73736011 Eh
Zero-point correction 0.393839 Eh
Thermal correction to Energy 0.423841 Eh
Thermal correction to Enthalpy 0.424785 Eh
Thermal correction to Gibbs Free Energy 0.329609 Eh
Sum of electronic and zero-point Energies -1690.343521 Eh
Sum of electronic and thermal Energies -1690.313519 Eh
Sum of electronic and thermal Enthalpies -1690.312575 Eh
Sum of electronic and thermal Free Energies -1690.407751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.0097 -4.0459 1.4819 23.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5608 -114.7917 -169.2295 48.1922 16.3451 0.8446

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