GENERAL INFO

Title: 000080242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1025.17893029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1289 -1.3852 1.6346 6.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1919 -54.2742 -75.3919 -1.4435 -9.4980 3.4602

JOB |

Energies

Energy Value Units
SCF Done: -1025.17884841 Eh
Zero-point correction 0.169713 Eh
Thermal correction to Energy 0.183413 Eh
Thermal correction to Enthalpy 0.184357 Eh
Thermal correction to Gibbs Free Energy 0.127178 Eh
Sum of electronic and zero-point Energies -1025.009135 Eh
Sum of electronic and thermal Energies -1024.995435 Eh
Sum of electronic and thermal Enthalpies -1024.994491 Eh
Sum of electronic and thermal Free Energies -1025.051670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9720 1.7367 1.7004 7.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1458 -55.7081 -74.4344 -0.9655 8.9106 -6.2157

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