GENERAL INFO

Title: 000135905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1025.00305448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 -1.6484 3.0789 3.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4549 -83.7748 -84.8101 2.8121 -2.4423 4.8580

JOB |

Energies

Energy Value Units
SCF Done: -1025.00305973 Eh
Zero-point correction 0.159477 Eh
Thermal correction to Energy 0.172331 Eh
Thermal correction to Enthalpy 0.173275 Eh
Thermal correction to Gibbs Free Energy 0.118520 Eh
Sum of electronic and zero-point Energies -1024.843582 Eh
Sum of electronic and thermal Energies -1024.830728 Eh
Sum of electronic and thermal Enthalpies -1024.829784 Eh
Sum of electronic and thermal Free Energies -1024.884540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3537 1.5222 3.1237 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4739 -83.6290 -84.9120 3.6791 3.7821 -4.9818

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