GENERAL INFO

Title: 000232031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4S
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: -1196.59190539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7138 -2.6150 3.9512 5.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7993 -98.9541 -113.9449 15.2487 13.6359 1.2478

JOB |

Energies

Energy Value Units
SCF Done: -1196.59183677 Eh
Zero-point correction 0.233147 Eh
Thermal correction to Energy 0.251588 Eh
Thermal correction to Enthalpy 0.252532 Eh
Thermal correction to Gibbs Free Energy 0.184720 Eh
Sum of electronic and zero-point Energies -1196.358690 Eh
Sum of electronic and thermal Energies -1196.340249 Eh
Sum of electronic and thermal Enthalpies -1196.339305 Eh
Sum of electronic and thermal Free Energies -1196.407116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9303 3.0978 4.0615 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4638 -106.6369 -113.8571 19.7411 -12.4250 1.0137

Report data Creative Commons License
This HTML file Creative Commons License