GENERAL INFO

Title: 000268985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O4S
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: -1479.03721936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5611 -6.5453 -3.3118 7.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2510 -147.5643 -157.6826 21.6699 5.8753 2.9697

JOB |

Energies

Energy Value Units
SCF Done: -1479.03725274 Eh
Zero-point correction 0.262344 Eh
Thermal correction to Energy 0.283054 Eh
Thermal correction to Enthalpy 0.283998 Eh
Thermal correction to Gibbs Free Energy 0.209682 Eh
Sum of electronic and zero-point Energies -1478.774908 Eh
Sum of electronic and thermal Energies -1478.754199 Eh
Sum of electronic and thermal Enthalpies -1478.753254 Eh
Sum of electronic and thermal Free Energies -1478.827571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 6.6567 2.1161 7.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0655 -156.1731 -155.5398 12.6421 12.1494 2.3244

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