GENERAL INFO

Title: 000270986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N7O2S2
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: -1869.41436717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5096 -1.3657 3.1874 9.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1629 -138.9669 -170.6597 -3.6898 17.6974 -6.3659

JOB |

Energies

Energy Value Units
SCF Done: -1869.41433535 Eh
Zero-point correction 0.264711 Eh
Thermal correction to Energy 0.288220 Eh
Thermal correction to Enthalpy 0.289164 Eh
Thermal correction to Gibbs Free Energy 0.207307 Eh
Sum of electronic and zero-point Energies -1869.149625 Eh
Sum of electronic and thermal Energies -1869.126115 Eh
Sum of electronic and thermal Enthalpies -1869.125171 Eh
Sum of electronic and thermal Free Energies -1869.207029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0344 3.9639 -2.0409 9.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5274 -144.6441 -167.4857 5.1892 -9.5949 12.9394

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