GENERAL INFO

Title: 000281340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N6O3S
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: -1491.14129316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1391 2.3201 -0.5219 7.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1867 -165.9595 -142.5267 16.9415 10.0029 7.4248

JOB |

Energies

Energy Value Units
SCF Done: -1491.14126273 Eh
Zero-point correction 0.243156 Eh
Thermal correction to Energy 0.268153 Eh
Thermal correction to Enthalpy 0.269097 Eh
Thermal correction to Gibbs Free Energy 0.181518 Eh
Sum of electronic and zero-point Energies -1490.898107 Eh
Sum of electronic and thermal Energies -1490.873110 Eh
Sum of electronic and thermal Enthalpies -1490.872166 Eh
Sum of electronic and thermal Free Energies -1490.959745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3056 -1.7758 0.3085 7.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5727 -160.7545 -153.1747 2.6159 -17.2993 13.4677

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