GENERAL INFO

Title: 000262936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO5S
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: -1174.89953494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1156 4.5829 -0.5789 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9076 -108.7872 -104.9301 -12.7426 7.6248 2.0292

JOB |

Energies

Energy Value Units
SCF Done: -1174.89955048 Eh
Zero-point correction 0.149242 Eh
Thermal correction to Energy 0.164504 Eh
Thermal correction to Enthalpy 0.165449 Eh
Thermal correction to Gibbs Free Energy 0.106022 Eh
Sum of electronic and zero-point Energies -1174.750308 Eh
Sum of electronic and thermal Energies -1174.735046 Eh
Sum of electronic and thermal Enthalpies -1174.734102 Eh
Sum of electronic and thermal Free Energies -1174.793528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5166 -4.2278 0.0337 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3290 -104.1576 -104.4327 -13.2038 -6.2670 -1.0247

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