GENERAL INFO

Title: 000068429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1139.02955921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6648 0.4788 -1.1111 5.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5542 -83.5333 -107.9027 -3.2182 -8.2562 2.3136

JOB |

Energies

Energy Value Units
SCF Done: -1139.02952323 Eh
Zero-point correction 0.174985 Eh
Thermal correction to Energy 0.190379 Eh
Thermal correction to Enthalpy 0.191323 Eh
Thermal correction to Gibbs Free Energy 0.133052 Eh
Sum of electronic and zero-point Energies -1138.854538 Eh
Sum of electronic and thermal Energies -1138.839144 Eh
Sum of electronic and thermal Enthalpies -1138.838200 Eh
Sum of electronic and thermal Free Energies -1138.896471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6261 -0.2917 1.3479 5.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1018 -83.7549 -108.6724 3.2067 7.5483 1.7475

Report data Creative Commons License
This HTML file Creative Commons License