GENERAL INFO

Title: 000263451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N5O10S
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: -2039.18140015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2679 -9.3597 1.4963 9.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1457 -198.0740 -199.0574 -2.6256 -10.3291 -5.4076

JOB |

Energies

Energy Value Units
SCF Done: -2039.18133208 Eh
Zero-point correction 0.293862 Eh
Thermal correction to Energy 0.323259 Eh
Thermal correction to Enthalpy 0.324203 Eh
Thermal correction to Gibbs Free Energy 0.229657 Eh
Sum of electronic and zero-point Energies -2038.887470 Eh
Sum of electronic and thermal Energies -2038.858073 Eh
Sum of electronic and thermal Enthalpies -2038.857129 Eh
Sum of electronic and thermal Free Energies -2038.951675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4960 9.1954 1.7648 9.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8690 -201.7201 -197.7442 3.3068 9.7249 3.8295

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