GENERAL INFO

Title: 000171961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107854
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: -1137.95885115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 -4.6958 1.4356 5.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0408 -101.3676 -96.2384 -11.9500 -9.1512 1.2693

JOB |

Energies

Energy Value Units
SCF Done: -1137.95886523 Eh
Zero-point correction 0.165036 Eh
Thermal correction to Energy 0.180493 Eh
Thermal correction to Enthalpy 0.181437 Eh
Thermal correction to Gibbs Free Energy 0.120629 Eh
Sum of electronic and zero-point Energies -1137.793829 Eh
Sum of electronic and thermal Energies -1137.778373 Eh
Sum of electronic and thermal Enthalpies -1137.777428 Eh
Sum of electronic and thermal Free Energies -1137.838236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3046 -4.5579 1.4684 5.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1818 -102.6861 -96.6276 -12.8390 -9.0221 0.4792

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