GENERAL INFO

Title: 000124713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -1156.32212305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4214 5.6438 -0.8786 6.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8618 -103.2776 -105.9310 -11.1478 9.3759 7.1616

JOB |

Energies

Energy Value Units
SCF Done: -1156.32213019 Eh
Zero-point correction 0.186604 Eh
Thermal correction to Energy 0.202350 Eh
Thermal correction to Enthalpy 0.203294 Eh
Thermal correction to Gibbs Free Energy 0.141059 Eh
Sum of electronic and zero-point Energies -1156.135526 Eh
Sum of electronic and thermal Energies -1156.119781 Eh
Sum of electronic and thermal Enthalpies -1156.118836 Eh
Sum of electronic and thermal Free Energies -1156.181072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1921 5.1118 -1.4739 6.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8398 -103.4040 -100.2724 18.4372 5.6878 -4.0488

Report data Creative Commons License
This HTML file Creative Commons License