GENERAL INFO

Title: 000116988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 8 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: -2371.35556131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5512 -2.9869 -0.2133 10.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4786 -200.6428 -219.9364 8.3529 -34.1233 -0.0993

JOB |

Energies

Energy Value Units
SCF Done: -2371.35557229 Eh
Zero-point correction 0.371436 Eh
Thermal correction to Energy 0.405522 Eh
Thermal correction to Enthalpy 0.406466 Eh
Thermal correction to Gibbs Free Energy 0.301233 Eh
Sum of electronic and zero-point Energies -2370.984137 Eh
Sum of electronic and thermal Energies -2370.950051 Eh
Sum of electronic and thermal Enthalpies -2370.949106 Eh
Sum of electronic and thermal Free Energies -2371.054339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5744 2.8971 0.2901 10.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0474 -199.4309 -220.3536 -7.3472 34.0326 0.6644

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