GENERAL INFO

Title: 000103464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 O 3 S 2
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: -1723.34121691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8350 -7.7850 0.4695 17.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1777 -145.3794 -151.3998 -37.3921 2.2440 0.1482

JOB |

Energies

Energy Value Units
SCF Done: -1723.34122816 Eh
Zero-point correction 0.202125 Eh
Thermal correction to Energy 0.222093 Eh
Thermal correction to Enthalpy 0.223038 Eh
Thermal correction to Gibbs Free Energy 0.152757 Eh
Sum of electronic and zero-point Energies -1723.139103 Eh
Sum of electronic and thermal Energies -1723.119135 Eh
Sum of electronic and thermal Enthalpies -1723.118190 Eh
Sum of electronic and thermal Free Energies -1723.188471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2210 6.9605 -0.0103 17.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7970 -138.7880 -151.3658 32.4557 -0.0374 0.0751

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