GENERAL INFO

Title: 000278668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N4O5S
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: -1993.67984724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1022 4.2650 -1.4766 7.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2037 -210.9907 -251.5691 -66.7117 20.3094 -5.0504

JOB |

Energies

Energy Value Units
SCF Done: -1993.67983184 Eh
Zero-point correction 0.406549 Eh
Thermal correction to Energy 0.438947 Eh
Thermal correction to Enthalpy 0.439892 Eh
Thermal correction to Gibbs Free Energy 0.338582 Eh
Sum of electronic and zero-point Energies -1993.273283 Eh
Sum of electronic and thermal Energies -1993.240884 Eh
Sum of electronic and thermal Enthalpies -1993.239940 Eh
Sum of electronic and thermal Free Energies -1993.341250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0894 4.3919 1.1136 7.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2592 -212.0377 -250.8129 66.7370 17.4550 5.2601

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