GENERAL INFO

Title: 000290014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO3S
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: -872.394618656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4287 -2.9347 2.0350 7.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6230 -67.0304 -72.4890 -11.5214 -1.9873 3.2958

JOB |

Energies

Energy Value Units
SCF Done: -872.394618755 Eh
Zero-point correction 0.119634 Eh
Thermal correction to Energy 0.130098 Eh
Thermal correction to Enthalpy 0.131043 Eh
Thermal correction to Gibbs Free Energy 0.083667 Eh
Sum of electronic and zero-point Energies -872.274985 Eh
Sum of electronic and thermal Energies -872.264520 Eh
Sum of electronic and thermal Enthalpies -872.263576 Eh
Sum of electronic and thermal Free Energies -872.310952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4757 -2.8471 -2.0100 7.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9781 -67.7469 -72.4130 11.7344 -1.6892 -3.4010

Report data Creative Commons License
This HTML file Creative Commons License