GENERAL INFO

Title: 000135522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 4 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: -1364.89435823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3330 4.0847 -0.3530 21.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7704 -143.9773 -118.5504 -34.0505 11.0248 4.5978

JOB |

Energies

Energy Value Units
SCF Done: -1364.89437182 Eh
Zero-point correction 0.242484 Eh
Thermal correction to Energy 0.263909 Eh
Thermal correction to Enthalpy 0.264853 Eh
Thermal correction to Gibbs Free Energy 0.188506 Eh
Sum of electronic and zero-point Energies -1364.651888 Eh
Sum of electronic and thermal Energies -1364.630463 Eh
Sum of electronic and thermal Enthalpies -1364.629518 Eh
Sum of electronic and thermal Free Energies -1364.705866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.6011 1.9739 -1.1818 21.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5615 -127.7206 -128.5456 25.5576 -22.5120 9.9345

Report data Creative Commons License
This HTML file Creative Commons License