GENERAL INFO

Title: 000232621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4S
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: -1118.09608262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6449 -3.0478 2.0773 4.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2319 -93.9324 -93.8843 -10.6684 6.3973 0.5093

JOB |

Energies

Energy Value Units
SCF Done: -1118.09614784 Eh
Zero-point correction 0.177880 Eh
Thermal correction to Energy 0.193408 Eh
Thermal correction to Enthalpy 0.194352 Eh
Thermal correction to Gibbs Free Energy 0.133167 Eh
Sum of electronic and zero-point Energies -1117.918268 Eh
Sum of electronic and thermal Energies -1117.902740 Eh
Sum of electronic and thermal Enthalpies -1117.901796 Eh
Sum of electronic and thermal Free Energies -1117.962981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3134 -0.9680 -2.9462 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1792 -95.1051 -98.8708 7.3694 13.7453 -2.9971

Report data Creative Commons License
This HTML file Creative Commons License