GENERAL INFO

Title: 000112864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 3 S 1
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: -1289.76757490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2848 -0.0695 1.4797 11.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7862 -115.6032 -132.0773 1.9741 -11.8755 -0.4973

JOB |

Energies

Energy Value Units
SCF Done: -1289.76755746 Eh
Zero-point correction 0.240180 Eh
Thermal correction to Energy 0.260067 Eh
Thermal correction to Enthalpy 0.261012 Eh
Thermal correction to Gibbs Free Energy 0.190099 Eh
Sum of electronic and zero-point Energies -1289.527378 Eh
Sum of electronic and thermal Energies -1289.507490 Eh
Sum of electronic and thermal Enthalpies -1289.506546 Eh
Sum of electronic and thermal Free Energies -1289.577459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2894 -0.2641 1.4230 11.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0371 -115.4871 -132.0175 2.5145 11.7530 0.9656

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