GENERAL INFO

Title: 000095081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 5 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: -1137.95719820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5693 -2.2068 -0.0872 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3685 -101.5800 -93.4139 -16.6499 -0.6404 -0.3037

JOB |

Energies

Energy Value Units
SCF Done: -1137.95721236 Eh
Zero-point correction 0.165641 Eh
Thermal correction to Energy 0.181226 Eh
Thermal correction to Enthalpy 0.182170 Eh
Thermal correction to Gibbs Free Energy 0.119735 Eh
Sum of electronic and zero-point Energies -1137.791572 Eh
Sum of electronic and thermal Energies -1137.775986 Eh
Sum of electronic and thermal Enthalpies -1137.775042 Eh
Sum of electronic and thermal Free Energies -1137.837477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5013 2.2852 -0.0274 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8684 -100.3649 -93.4039 15.8929 -0.1860 0.0875

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