GENERAL INFO

Title: 000122577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 8 O 1 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: -1885.24887281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6702 -0.7731 -1.1301 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9772 -160.2831 -162.9856 -35.6748 26.2073 3.2660

JOB |

Energies

Energy Value Units
SCF Done: -1885.24891175 Eh
Zero-point correction 0.237528 Eh
Thermal correction to Energy 0.259790 Eh
Thermal correction to Enthalpy 0.260734 Eh
Thermal correction to Gibbs Free Energy 0.180262 Eh
Sum of electronic and zero-point Energies -1885.011383 Eh
Sum of electronic and thermal Energies -1884.989121 Eh
Sum of electronic and thermal Enthalpies -1884.988177 Eh
Sum of electronic and thermal Free Energies -1885.068650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5864 0.4104 1.4073 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1501 -188.6958 -160.7241 37.4736 2.3307 0.2410

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