GENERAL INFO

Title: 000080945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 4 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: -1024.82988882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9478 5.4210 0.1561 9.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0776 -72.3886 -93.1011 17.2606 2.6128 4.0112

JOB |

Energies

Energy Value Units
SCF Done: -1024.82989243 Eh
Zero-point correction 0.156703 Eh
Thermal correction to Energy 0.170632 Eh
Thermal correction to Enthalpy 0.171576 Eh
Thermal correction to Gibbs Free Energy 0.116517 Eh
Sum of electronic and zero-point Energies -1024.673189 Eh
Sum of electronic and thermal Energies -1024.659261 Eh
Sum of electronic and thermal Enthalpies -1024.658317 Eh
Sum of electronic and thermal Free Energies -1024.713375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9311 5.4434 -0.2105 9.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4032 -70.4301 -93.6442 -15.4533 1.4090 -1.5739

Report data Creative Commons License
This HTML file Creative Commons License