GENERAL INFO

Title: 000123648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1022.53914318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9696 0.8134 -1.2912 5.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4189 -81.4287 -86.1682 14.3584 3.1107 6.8120

JOB |

Energies

Energy Value Units
SCF Done: -1022.53914995 Eh
Zero-point correction 0.111242 Eh
Thermal correction to Energy 0.123260 Eh
Thermal correction to Enthalpy 0.124204 Eh
Thermal correction to Gibbs Free Energy 0.071847 Eh
Sum of electronic and zero-point Energies -1022.427908 Eh
Sum of electronic and thermal Energies -1022.415890 Eh
Sum of electronic and thermal Enthalpies -1022.414946 Eh
Sum of electronic and thermal Free Energies -1022.467303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8489 -1.1595 1.4729 5.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9627 -80.3398 -85.8130 -14.7988 -3.5692 6.4682

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