GENERAL INFO

Title: 000269351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N8O4S2
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: -2310.80817071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5505 3.6578 -0.9259 5.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3766 -204.0937 -221.1858 -18.0291 3.6767 -6.6475

JOB |

Energies

Energy Value Units
SCF Done: -2310.80813718 Eh
Zero-point correction 0.465018 Eh
Thermal correction to Energy 0.499779 Eh
Thermal correction to Enthalpy 0.500724 Eh
Thermal correction to Gibbs Free Energy 0.393537 Eh
Sum of electronic and zero-point Energies -2310.343119 Eh
Sum of electronic and thermal Energies -2310.308358 Eh
Sum of electronic and thermal Enthalpies -2310.307414 Eh
Sum of electronic and thermal Free Energies -2310.414600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8642 0.6842 0.2884 5.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4108 -191.6791 -223.0212 -2.2927 -0.7977 -2.2301

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