GENERAL INFO

Title: 000163344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101008
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: -985.608041701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0252 0.4141 -1.1500 4.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6138 -75.1223 -83.1104 1.4725 -8.3075 -1.1930

JOB |

Energies

Energy Value Units
SCF Done: -985.608051467 Eh
Zero-point correction 0.128893 Eh
Thermal correction to Energy 0.141010 Eh
Thermal correction to Enthalpy 0.141954 Eh
Thermal correction to Gibbs Free Energy 0.091056 Eh
Sum of electronic and zero-point Energies -985.479158 Eh
Sum of electronic and thermal Energies -985.467042 Eh
Sum of electronic and thermal Enthalpies -985.466098 Eh
Sum of electronic and thermal Free Energies -985.516996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9352 0.7475 1.2854 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1321 -75.1108 -84.0943 -1.2034 -7.1869 -0.0658

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