GENERAL INFO

Title: 000155933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 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: -1549.38734561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1888 -4.1765 4.2179 7.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9323 -140.2856 -155.3002 -24.1672 4.8230 -9.0907

JOB |

Energies

Energy Value Units
SCF Done: -1549.38738549 Eh
Zero-point correction 0.257615 Eh
Thermal correction to Energy 0.279822 Eh
Thermal correction to Enthalpy 0.280766 Eh
Thermal correction to Gibbs Free Energy 0.203286 Eh
Sum of electronic and zero-point Energies -1549.129771 Eh
Sum of electronic and thermal Energies -1549.107564 Eh
Sum of electronic and thermal Enthalpies -1549.106619 Eh
Sum of electronic and thermal Free Energies -1549.184100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9320 6.1058 0.1890 7.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0963 -138.8508 -157.9693 -19.3149 11.9887 -6.2917

Report data Creative Commons License
This HTML file Creative Commons License