GENERAL INFO

Title: 000113191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 5 S 1
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: -1764.02820693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6493 0.7479 -1.1327 8.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4719 -161.3719 -188.6147 -41.8909 18.7535 3.0389

JOB |

Energies

Energy Value Units
SCF Done: -1764.02818500 Eh
Zero-point correction 0.346403 Eh
Thermal correction to Energy 0.375442 Eh
Thermal correction to Enthalpy 0.376386 Eh
Thermal correction to Gibbs Free Energy 0.282054 Eh
Sum of electronic and zero-point Energies -1763.681782 Eh
Sum of electronic and thermal Energies -1763.652743 Eh
Sum of electronic and thermal Enthalpies -1763.651799 Eh
Sum of electronic and thermal Free Energies -1763.746131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6260 -0.8999 1.2006 8.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7594 -162.4301 -188.2457 41.6386 -13.7488 5.7186

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