GENERAL INFO

Title: 000095465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -985.657637546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2310 0.5331 0.5335 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5276 -81.6027 -79.8639 -9.9502 4.6255 5.8030

JOB |

Energies

Energy Value Units
SCF Done: -985.657615276 Eh
Zero-point correction 0.126030 Eh
Thermal correction to Energy 0.139719 Eh
Thermal correction to Enthalpy 0.140663 Eh
Thermal correction to Gibbs Free Energy 0.081580 Eh
Sum of electronic and zero-point Energies -985.531586 Eh
Sum of electronic and thermal Energies -985.517897 Eh
Sum of electronic and thermal Enthalpies -985.516952 Eh
Sum of electronic and thermal Free Energies -985.576036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0232 -1.5700 -0.4852 5.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8541 -76.5845 -80.8306 12.6832 -5.2600 4.9626

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