GENERAL INFO

Title: 000050347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 4 O 4 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: -1884.11707837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 -5.1909 -0.0008 6.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1250 -189.2591 -196.2792 -17.8586 7.1512 19.5604

JOB |

Energies

Energy Value Units
SCF Done: -1884.11705541 Eh
Zero-point correction 0.465928 Eh
Thermal correction to Energy 0.499020 Eh
Thermal correction to Enthalpy 0.499964 Eh
Thermal correction to Gibbs Free Energy 0.395967 Eh
Sum of electronic and zero-point Energies -1883.651127 Eh
Sum of electronic and thermal Energies -1883.618036 Eh
Sum of electronic and thermal Enthalpies -1883.617091 Eh
Sum of electronic and thermal Free Energies -1883.721089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2687 4.8411 1.4899 6.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5341 -181.4022 -205.1459 -19.1617 -8.9567 -14.1415

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