GENERAL INFO

Title: 000235530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3S
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: -1083.46788695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1605 0.2942 5.4457 9.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4307 -86.0313 -102.7181 1.5825 -13.4309 0.2630

JOB |

Energies

Energy Value Units
SCF Done: -1083.46785729 Eh
Zero-point correction 0.224191 Eh
Thermal correction to Energy 0.241284 Eh
Thermal correction to Enthalpy 0.242228 Eh
Thermal correction to Gibbs Free Energy 0.179577 Eh
Sum of electronic and zero-point Energies -1083.243667 Eh
Sum of electronic and thermal Energies -1083.226574 Eh
Sum of electronic and thermal Enthalpies -1083.225630 Eh
Sum of electronic and thermal Free Energies -1083.288280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3017 -0.2701 5.2565 9.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7241 -86.0345 -103.2625 1.8037 13.6630 -0.3370

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