GENERAL INFO

Title: 000182637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113836
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: -985.585836273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2675 -0.3591 2.1322 8.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9122 -69.7183 -82.4647 5.1302 9.8167 -1.5479

JOB |

Energies

Energy Value Units
SCF Done: -985.585793127 Eh
Zero-point correction 0.127245 Eh
Thermal correction to Energy 0.140331 Eh
Thermal correction to Enthalpy 0.141275 Eh
Thermal correction to Gibbs Free Energy 0.086007 Eh
Sum of electronic and zero-point Energies -985.458548 Eh
Sum of electronic and thermal Energies -985.445462 Eh
Sum of electronic and thermal Enthalpies -985.444518 Eh
Sum of electronic and thermal Free Energies -985.499786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3983 0.6546 1.4372 8.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5359 -69.5023 -80.1420 5.6028 -8.3879 1.6961

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