GENERAL INFO

Title: 000131063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 5 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: -1494.23629743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3950 -3.5239 -1.3002 3.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7771 -136.4050 -143.5722 -10.4683 -10.6956 -6.6399

JOB |

Energies

Energy Value Units
SCF Done: -1494.23629447 Eh
Zero-point correction 0.245515 Eh
Thermal correction to Energy 0.267470 Eh
Thermal correction to Enthalpy 0.268414 Eh
Thermal correction to Gibbs Free Energy 0.192746 Eh
Sum of electronic and zero-point Energies -1493.990780 Eh
Sum of electronic and thermal Energies -1493.968824 Eh
Sum of electronic and thermal Enthalpies -1493.967880 Eh
Sum of electronic and thermal Free Energies -1494.043548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2245 3.4964 1.4101 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0188 -134.5882 -143.5237 8.1063 10.6087 -5.5359

Report data Creative Commons License
This HTML file Creative Commons License