GENERAL INFO

Title: 000089766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 3 S 2
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: -1269.34604380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9537 -0.8016 0.0174 1.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1619 -90.8351 -76.1507 18.3544 0.0890 0.1835

JOB |

Energies

Energy Value Units
SCF Done: -1269.34605259 Eh
Zero-point correction 0.099259 Eh
Thermal correction to Energy 0.110716 Eh
Thermal correction to Enthalpy 0.111660 Eh
Thermal correction to Gibbs Free Energy 0.058823 Eh
Sum of electronic and zero-point Energies -1269.246794 Eh
Sum of electronic and thermal Energies -1269.235336 Eh
Sum of electronic and thermal Enthalpies -1269.234392 Eh
Sum of electronic and thermal Free Energies -1269.287229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9001 -0.8615 -0.0066 1.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7702 -93.5375 -76.1523 -16.7870 0.0264 0.0033

Report data Creative Commons License
This HTML file Creative Commons License