GENERAL INFO

Title: 000272455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4O8S
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: -1953.80820053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6924 5.3466 -2.9698 9.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5445 -219.0587 -195.0584 -23.5447 -31.3876 -10.3940

JOB |

Energies

Energy Value Units
SCF Done: -1953.80811815 Eh
Zero-point correction 0.400989 Eh
Thermal correction to Energy 0.431835 Eh
Thermal correction to Enthalpy 0.432779 Eh
Thermal correction to Gibbs Free Energy 0.335253 Eh
Sum of electronic and zero-point Energies -1953.407129 Eh
Sum of electronic and thermal Energies -1953.376283 Eh
Sum of electronic and thermal Enthalpies -1953.375339 Eh
Sum of electronic and thermal Free Energies -1953.472865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2163 0.7154 -3.3358 9.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9736 -196.9432 -194.0208 -19.4804 -30.4367 6.6365

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