GENERAL INFO

Title: 000085349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 N 2 O 7 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: -2468.28779682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0915 -1.7309 0.4494 2.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9853 -204.6154 -249.7174 -17.8071 -6.9636 4.2255

JOB |

Energies

Energy Value Units
SCF Done: -2468.28780738 Eh
Zero-point correction 0.367417 Eh
Thermal correction to Energy 0.400878 Eh
Thermal correction to Enthalpy 0.401822 Eh
Thermal correction to Gibbs Free Energy 0.296396 Eh
Sum of electronic and zero-point Energies -2467.920390 Eh
Sum of electronic and thermal Energies -2467.886929 Eh
Sum of electronic and thermal Enthalpies -2467.885985 Eh
Sum of electronic and thermal Free Energies -2467.991412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1274 1.6546 0.5554 2.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7903 -203.2493 -250.0003 -16.1325 6.1674 -2.2488

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