GENERAL INFO

Title: 000076076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -985.590169069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6501 4.1305 -0.1687 9.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5481 -64.3568 -87.0099 13.8719 2.1901 3.8053

JOB |

Energies

Energy Value Units
SCF Done: -985.590215413 Eh
Zero-point correction 0.128572 Eh
Thermal correction to Energy 0.141144 Eh
Thermal correction to Enthalpy 0.142088 Eh
Thermal correction to Gibbs Free Energy 0.090452 Eh
Sum of electronic and zero-point Energies -985.461643 Eh
Sum of electronic and thermal Energies -985.449071 Eh
Sum of electronic and thermal Enthalpies -985.448127 Eh
Sum of electronic and thermal Free Energies -985.499763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8060 3.7858 0.1780 9.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6133 -61.5411 -87.5690 -11.3344 0.7727 0.1783

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