GENERAL INFO

Title: 000042835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 O 6 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: -2087.46494015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0480 3.1751 -6.6889 8.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5595 -226.3810 -220.5671 5.0323 -8.0827 5.1272

JOB |

Energies

Energy Value Units
SCF Done: -2087.46489733 Eh
Zero-point correction 0.449305 Eh
Thermal correction to Energy 0.481995 Eh
Thermal correction to Enthalpy 0.482939 Eh
Thermal correction to Gibbs Free Energy 0.380326 Eh
Sum of electronic and zero-point Energies -2087.015593 Eh
Sum of electronic and thermal Energies -2086.982902 Eh
Sum of electronic and thermal Enthalpies -2086.981958 Eh
Sum of electronic and thermal Free Energies -2087.084572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0694 -0.2095 7.3926 8.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4493 -221.0765 -226.4964 3.0961 -11.2546 -6.2638

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