GENERAL INFO

Title: 000244305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O5S
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: -1193.29052611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1211 -3.8885 -1.1382 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2566 -105.0523 -109.4370 -19.9821 14.8376 1.0070

JOB |

Energies

Energy Value Units
SCF Done: -1193.29055090 Eh
Zero-point correction 0.180881 Eh
Thermal correction to Energy 0.197726 Eh
Thermal correction to Enthalpy 0.198670 Eh
Thermal correction to Gibbs Free Energy 0.134383 Eh
Sum of electronic and zero-point Energies -1193.109670 Eh
Sum of electronic and thermal Energies -1193.092825 Eh
Sum of electronic and thermal Enthalpies -1193.091881 Eh
Sum of electronic and thermal Free Energies -1193.156168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3616 -1.6231 -2.6416 4.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7226 -86.6775 -105.4383 -20.0329 6.0171 5.1991

Report data Creative Commons License
This HTML file Creative Commons License