GENERAL INFO

Title: 000299226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O6S
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: -1684.68933512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7253 -4.4628 -2.4144 8.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9886 -168.8625 -161.0991 11.2468 2.9259 -2.1793

JOB |

Energies

Energy Value Units
SCF Done: -1684.68929812 Eh
Zero-point correction 0.288576 Eh
Thermal correction to Energy 0.313462 Eh
Thermal correction to Enthalpy 0.314406 Eh
Thermal correction to Gibbs Free Energy 0.228896 Eh
Sum of electronic and zero-point Energies -1684.400723 Eh
Sum of electronic and thermal Energies -1684.375837 Eh
Sum of electronic and thermal Enthalpies -1684.374892 Eh
Sum of electronic and thermal Free Energies -1684.460402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0498 4.0857 2.1370 8.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1669 -166.8004 -163.0240 -10.9956 -8.5670 -3.7217

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