GENERAL INFO

Title: 000149371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 5 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: -1214.18317353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5079 -5.4870 -2.4988 6.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2480 -123.5347 -110.6996 -11.8613 10.1959 -0.7517

JOB |

Energies

Energy Value Units
SCF Done: -1214.18316981 Eh
Zero-point correction 0.178287 Eh
Thermal correction to Energy 0.194796 Eh
Thermal correction to Enthalpy 0.195740 Eh
Thermal correction to Gibbs Free Energy 0.133188 Eh
Sum of electronic and zero-point Energies -1214.004883 Eh
Sum of electronic and thermal Energies -1213.988374 Eh
Sum of electronic and thermal Enthalpies -1213.987430 Eh
Sum of electronic and thermal Free Energies -1214.049982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4647 -5.8489 -2.8927 6.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8759 -118.9057 -111.5262 -21.5622 7.3012 -2.8178

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