GENERAL INFO

Title: 000067183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1610.47514113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3914 -0.4975 3.7270 5.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7112 -122.7220 -129.3131 -28.2311 -6.8779 7.9111

JOB |

Energies

Energy Value Units
SCF Done: -1610.47512029 Eh
Zero-point correction 0.208335 Eh
Thermal correction to Energy 0.227769 Eh
Thermal correction to Enthalpy 0.228713 Eh
Thermal correction to Gibbs Free Energy 0.156129 Eh
Sum of electronic and zero-point Energies -1610.266785 Eh
Sum of electronic and thermal Energies -1610.247351 Eh
Sum of electronic and thermal Enthalpies -1610.246407 Eh
Sum of electronic and thermal Free Energies -1610.318991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1548 -0.7514 -3.9496 5.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1271 -129.7805 -131.3571 22.6732 -7.3136 -7.2919

Report data Creative Commons License
This HTML file Creative Commons License