GENERAL INFO

Title: 000022582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1098.69941641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0332 0.0037 2.0629 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5733 -87.0708 -91.6486 0.0408 14.8081 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -1098.69939928 Eh
Zero-point correction 0.137491 Eh
Thermal correction to Energy 0.151790 Eh
Thermal correction to Enthalpy 0.152734 Eh
Thermal correction to Gibbs Free Energy 0.093671 Eh
Sum of electronic and zero-point Energies -1098.561908 Eh
Sum of electronic and thermal Energies -1098.547610 Eh
Sum of electronic and thermal Enthalpies -1098.546665 Eh
Sum of electronic and thermal Free Energies -1098.605728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9801 -0.0057 2.1140 2.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5803 -87.0707 -90.7889 -0.0401 13.8399 -0.0026

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