GENERAL INFO

Title: 000266435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4O5S
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: -1646.37784246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0744 3.6843 0.8358 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8715 -148.6057 -171.4174 0.5090 -3.4051 6.6455

JOB |

Energies

Energy Value Units
SCF Done: -1646.37785159 Eh
Zero-point correction 0.268389 Eh
Thermal correction to Energy 0.291504 Eh
Thermal correction to Enthalpy 0.292448 Eh
Thermal correction to Gibbs Free Energy 0.213397 Eh
Sum of electronic and zero-point Energies -1646.109463 Eh
Sum of electronic and thermal Energies -1646.086347 Eh
Sum of electronic and thermal Enthalpies -1646.085403 Eh
Sum of electronic and thermal Free Energies -1646.164455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1430 3.7540 0.1571 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1324 -144.8713 -173.3323 1.3342 -1.6273 0.6961

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