GENERAL INFO

Title: 000113252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 5 O 4 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: -2333.76220352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9769 1.0153 -4.0676 16.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4722 -215.9508 -232.8516 45.4438 -56.3171 -1.0720

JOB |

Energies

Energy Value Units
SCF Done: -2333.76221088 Eh
Zero-point correction 0.415772 Eh
Thermal correction to Energy 0.449012 Eh
Thermal correction to Enthalpy 0.449956 Eh
Thermal correction to Gibbs Free Energy 0.345844 Eh
Sum of electronic and zero-point Energies -2333.346439 Eh
Sum of electronic and thermal Energies -2333.313199 Eh
Sum of electronic and thermal Enthalpies -2333.312255 Eh
Sum of electronic and thermal Free Energies -2333.416367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0336 0.6995 -3.9061 16.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4853 -217.5792 -227.1769 24.1464 64.0838 7.8266

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