GENERAL INFO

Title: 000110318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 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: -1956.91955701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8641 1.1642 1.3459 11.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0863 -190.5534 -212.5338 4.7828 -18.4690 -0.4967

JOB |

Energies

Energy Value Units
SCF Done: -1956.91954150 Eh
Zero-point correction 0.432613 Eh
Thermal correction to Energy 0.467705 Eh
Thermal correction to Enthalpy 0.468649 Eh
Thermal correction to Gibbs Free Energy 0.359986 Eh
Sum of electronic and zero-point Energies -1956.486929 Eh
Sum of electronic and thermal Energies -1956.451837 Eh
Sum of electronic and thermal Enthalpies -1956.450893 Eh
Sum of electronic and thermal Free Energies -1956.559556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8518 -1.2200 1.4026 11.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6901 -190.4482 -212.3755 6.1962 17.2959 -0.6584

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