GENERAL INFO

Title: 000002622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 6 O 5 S 2
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: -2237.08173751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9557 11.7143 7.1672 14.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2868 -223.8874 -199.3749 -40.8340 1.9175 -4.0804

JOB |

Energies

Energy Value Units
SCF Done: -2237.08151553 Eh
Zero-point correction 0.425901 Eh
Thermal correction to Energy 0.457643 Eh
Thermal correction to Enthalpy 0.458588 Eh
Thermal correction to Gibbs Free Energy 0.358507 Eh
Sum of electronic and zero-point Energies -2236.655615 Eh
Sum of electronic and thermal Energies -2236.623872 Eh
Sum of electronic and thermal Enthalpies -2236.622928 Eh
Sum of electronic and thermal Free Energies -2236.723008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3665 -3.7951 -13.0359 14.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0990 -207.3118 -215.4449 37.1319 25.9826 -17.9803

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