GENERAL INFO

Title: 000194055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5 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: -1795.96822230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9998 4.1176 -2.1750 11.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3186 -141.1836 -135.8603 -4.2134 6.0147 12.4413

JOB |

Energies

Energy Value Units
SCF Done: -1795.96818139 Eh
Zero-point correction 0.233480 Eh
Thermal correction to Energy 0.253839 Eh
Thermal correction to Enthalpy 0.254783 Eh
Thermal correction to Gibbs Free Energy 0.182188 Eh
Sum of electronic and zero-point Energies -1795.734702 Eh
Sum of electronic and thermal Energies -1795.714342 Eh
Sum of electronic and thermal Enthalpies -1795.713398 Eh
Sum of electronic and thermal Free Energies -1795.785993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3351 -2.4461 -2.8662 11.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1953 -135.4017 -149.2651 24.6022 3.1053 1.8995

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