GENERAL INFO

Title: 000284578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O7S
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: -1916.81491428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1129 2.0437 -5.1481 10.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2990 -232.4592 -190.2507 -8.1704 2.8300 1.6253

JOB |

Energies

Energy Value Units
SCF Done: -1916.81489738 Eh
Zero-point correction 0.404619 Eh
Thermal correction to Energy 0.434757 Eh
Thermal correction to Enthalpy 0.435701 Eh
Thermal correction to Gibbs Free Energy 0.341929 Eh
Sum of electronic and zero-point Energies -1916.410279 Eh
Sum of electronic and thermal Energies -1916.380141 Eh
Sum of electronic and thermal Enthalpies -1916.379196 Eh
Sum of electronic and thermal Free Energies -1916.472968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3843 -0.5978 5.0306 10.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7905 -225.7733 -192.5426 19.2179 7.1007 -8.1776

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