GENERAL INFO

Title: 000127857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 7 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: -1211.00550907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5787 1.3865 -2.4405 2.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4600 -100.9035 -103.7822 11.0491 -3.3117 -5.6308

JOB |

Energies

Energy Value Units
SCF Done: -1211.00552661 Eh
Zero-point correction 0.137439 Eh
Thermal correction to Energy 0.153101 Eh
Thermal correction to Enthalpy 0.154045 Eh
Thermal correction to Gibbs Free Energy 0.092352 Eh
Sum of electronic and zero-point Energies -1210.868088 Eh
Sum of electronic and thermal Energies -1210.852426 Eh
Sum of electronic and thermal Enthalpies -1210.851482 Eh
Sum of electronic and thermal Free Energies -1210.913175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5632 1.2810 -2.5010 2.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6232 -102.1248 -102.8663 9.4671 -3.7914 -5.7977

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