GENERAL INFO

Title: 000299246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4S
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: -1061.76784319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4286 -0.0420 -4.2112 6.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3937 -80.9948 -91.5137 -0.1443 -14.5250 -0.0989

JOB |

Energies

Energy Value Units
SCF Done: -1061.76783390 Eh
Zero-point correction 0.141564 Eh
Thermal correction to Energy 0.153995 Eh
Thermal correction to Enthalpy 0.154939 Eh
Thermal correction to Gibbs Free Energy 0.101043 Eh
Sum of electronic and zero-point Energies -1061.626270 Eh
Sum of electronic and thermal Energies -1061.613839 Eh
Sum of electronic and thermal Enthalpies -1061.612895 Eh
Sum of electronic and thermal Free Energies -1061.666791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2639 -4.3772 0.0155 6.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7830 -89.2191 -80.9942 13.3632 -0.0483 0.0353

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