GENERAL INFO

Title: 000295708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3S
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: -1082.47998147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 -2.2681 -0.2761 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1878 -102.7889 -97.5727 1.5288 -1.1034 4.3285

JOB |

Energies

Energy Value Units
SCF Done: -1082.47997359 Eh
Zero-point correction 0.203973 Eh
Thermal correction to Energy 0.219528 Eh
Thermal correction to Enthalpy 0.220472 Eh
Thermal correction to Gibbs Free Energy 0.158626 Eh
Sum of electronic and zero-point Energies -1082.276000 Eh
Sum of electronic and thermal Energies -1082.260445 Eh
Sum of electronic and thermal Enthalpies -1082.259501 Eh
Sum of electronic and thermal Free Energies -1082.321347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2046 -2.0895 0.9648 2.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2739 -104.2290 -95.8166 0.6465 0.6666 -1.7761

Report data Creative Commons License
This HTML file Creative Commons License