GENERAL INFO

Title: 000039480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 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: -1940.00128341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5140 2.5841 8.3355 8.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4268 -204.7697 -212.7315 9.7636 -35.6273 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -1940.00126281 Eh
Zero-point correction 0.432413 Eh
Thermal correction to Energy 0.463701 Eh
Thermal correction to Enthalpy 0.464645 Eh
Thermal correction to Gibbs Free Energy 0.364236 Eh
Sum of electronic and zero-point Energies -1939.568850 Eh
Sum of electronic and thermal Energies -1939.537562 Eh
Sum of electronic and thermal Enthalpies -1939.536618 Eh
Sum of electronic and thermal Free Energies -1939.637026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0463 5.0385 7.1442 8.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8457 -205.7047 -212.9752 -1.5236 -36.9452 -3.3869

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