GENERAL INFO

Title: 000048450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1083.71132769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 -2.1860 1.4346 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1419 -104.2499 -96.9647 3.3619 4.4095 2.6735

JOB |

Energies

Energy Value Units
SCF Done: -1083.71130017 Eh
Zero-point correction 0.227591 Eh
Thermal correction to Energy 0.244328 Eh
Thermal correction to Enthalpy 0.245272 Eh
Thermal correction to Gibbs Free Energy 0.181968 Eh
Sum of electronic and zero-point Energies -1083.483710 Eh
Sum of electronic and thermal Energies -1083.466973 Eh
Sum of electronic and thermal Enthalpies -1083.466028 Eh
Sum of electronic and thermal Free Energies -1083.529332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5609 0.9115 2.4031 2.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2381 -100.4764 -101.3063 4.0513 -3.3561 -3.7620

Report data Creative Commons License
This HTML file Creative Commons License