GENERAL INFO

Title: 000050306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1845.99889750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3192 -8.7798 -2.4530 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0028 -208.3208 -209.8165 -29.8356 -33.9717 -13.2449

JOB |

Energies

Energy Value Units
SCF Done: -1845.99882555 Eh
Zero-point correction 0.464387 Eh
Thermal correction to Energy 0.493562 Eh
Thermal correction to Enthalpy 0.494506 Eh
Thermal correction to Gibbs Free Energy 0.402072 Eh
Sum of electronic and zero-point Energies -1845.534439 Eh
Sum of electronic and thermal Energies -1845.505264 Eh
Sum of electronic and thermal Enthalpies -1845.504320 Eh
Sum of electronic and thermal Free Energies -1845.596754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 8.9111 1.7746 9.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8828 -205.1073 -204.7497 33.1229 32.3194 -9.5366

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