GENERAL INFO

Title: 000174417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 3 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: -1005.00348351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 -1.6707 -1.0267 6.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3828 -70.1050 -92.0874 -5.2820 -8.2213 0.6629

JOB |

Energies

Energy Value Units
SCF Done: -1005.00345307 Eh
Zero-point correction 0.168771 Eh
Thermal correction to Energy 0.183431 Eh
Thermal correction to Enthalpy 0.184375 Eh
Thermal correction to Gibbs Free Energy 0.128444 Eh
Sum of electronic and zero-point Energies -1004.834682 Eh
Sum of electronic and thermal Energies -1004.820022 Eh
Sum of electronic and thermal Enthalpies -1004.819078 Eh
Sum of electronic and thermal Free Energies -1004.875009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6617 1.2462 1.3614 6.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5936 -69.3128 -92.9848 4.5824 7.1717 0.8897

Report data Creative Commons License
This HTML file Creative Commons License