GENERAL INFO

Title: 000275657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO4S2
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: -1384.79461734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6170 2.5256 -2.7148 9.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0134 -88.1628 -94.5029 -3.5951 6.5439 3.2522

JOB |

Energies

Energy Value Units
SCF Done: -1384.79463065 Eh
Zero-point correction 0.154608 Eh
Thermal correction to Energy 0.168778 Eh
Thermal correction to Enthalpy 0.169722 Eh
Thermal correction to Gibbs Free Energy 0.111807 Eh
Sum of electronic and zero-point Energies -1384.640022 Eh
Sum of electronic and thermal Energies -1384.625853 Eh
Sum of electronic and thermal Enthalpies -1384.624909 Eh
Sum of electronic and thermal Free Energies -1384.682823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6708 -2.6956 -2.3566 9.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9121 -89.8027 -92.0256 -3.6062 -3.2520 -3.6260

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