GENERAL INFO

Title: 000274634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO5S
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: -1212.97663286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1063 -0.1186 -0.6129 10.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2468 -93.0612 -112.2693 11.2442 -2.3063 -4.8818

JOB |

Energies

Energy Value Units
SCF Done: -1212.97661460 Eh
Zero-point correction 0.156809 Eh
Thermal correction to Energy 0.171506 Eh
Thermal correction to Enthalpy 0.172451 Eh
Thermal correction to Gibbs Free Energy 0.114304 Eh
Sum of electronic and zero-point Energies -1212.819806 Eh
Sum of electronic and thermal Energies -1212.805108 Eh
Sum of electronic and thermal Enthalpies -1212.804164 Eh
Sum of electronic and thermal Free Energies -1212.862311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1141 0.1822 -0.4532 10.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4100 -92.3812 -113.4962 12.5383 -0.5413 0.9180

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