GENERAL INFO

Title: 000191413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 6 S 2
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: -2221.34741530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6032 0.1849 -6.6785 10.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3907 -200.8041 -199.1377 19.0414 -0.6760 1.8717

JOB |

Energies

Energy Value Units
SCF Done: -2221.34740216 Eh
Zero-point correction 0.370246 Eh
Thermal correction to Energy 0.400276 Eh
Thermal correction to Enthalpy 0.401221 Eh
Thermal correction to Gibbs Free Energy 0.303038 Eh
Sum of electronic and zero-point Energies -2220.977156 Eh
Sum of electronic and thermal Energies -2220.947126 Eh
Sum of electronic and thermal Enthalpies -2220.946182 Eh
Sum of electronic and thermal Free Energies -2221.044364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7131 0.0195 6.5535 10.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9561 -200.6294 -200.7540 -18.1432 -3.8618 -0.7206

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