GENERAL INFO

Title: 000084104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1061.73461134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 0.6250 -4.2969 4.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2931 -82.6000 -88.3453 -5.3948 -17.1793 -1.1640

JOB |

Energies

Energy Value Units
SCF Done: -1061.73460740 Eh
Zero-point correction 0.141851 Eh
Thermal correction to Energy 0.154712 Eh
Thermal correction to Enthalpy 0.155657 Eh
Thermal correction to Gibbs Free Energy 0.102133 Eh
Sum of electronic and zero-point Energies -1061.592756 Eh
Sum of electronic and thermal Energies -1061.579895 Eh
Sum of electronic and thermal Enthalpies -1061.578951 Eh
Sum of electronic and thermal Free Energies -1061.632474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5072 -0.5177 4.3029 4.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1514 -82.6155 -88.8989 5.6021 16.2537 -0.9643

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