GENERAL INFO

Title: 000060066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 6 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: -2317.07516566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0001 -0.0446 0.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0338 -177.9036 -184.1180 -2.1002 0.0087 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -2317.07516728 Eh
Zero-point correction 0.439789 Eh
Thermal correction to Energy 0.472355 Eh
Thermal correction to Enthalpy 0.473300 Eh
Thermal correction to Gibbs Free Energy 0.374810 Eh
Sum of electronic and zero-point Energies -2316.635379 Eh
Sum of electronic and thermal Energies -2316.602812 Eh
Sum of electronic and thermal Enthalpies -2316.601868 Eh
Sum of electronic and thermal Free Energies -2316.700357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0002 -0.0445 0.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9101 -178.0274 -184.1084 -1.4763 -0.0049 0.0000

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