GENERAL INFO

Title: 000217657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO3S2
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: -1308.63415031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3753 -1.5355 -0.6500 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4083 -90.3138 -76.8933 11.8847 -2.2488 2.2528

JOB |

Energies

Energy Value Units
SCF Done: -1308.63409953 Eh
Zero-point correction 0.129257 Eh
Thermal correction to Energy 0.141464 Eh
Thermal correction to Enthalpy 0.142409 Eh
Thermal correction to Gibbs Free Energy 0.089766 Eh
Sum of electronic and zero-point Energies -1308.504843 Eh
Sum of electronic and thermal Energies -1308.492635 Eh
Sum of electronic and thermal Enthalpies -1308.491691 Eh
Sum of electronic and thermal Free Energies -1308.544334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 -1.8377 -0.2770 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7897 -84.8567 -78.2428 9.7544 -5.2111 3.8632

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