GENERAL INFO

Title: 000126341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4 S 2
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: -1459.77409500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7559 -1.7476 -0.2667 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0600 -100.3353 -98.5727 -6.8937 11.8825 -0.3962

JOB |

Energies

Energy Value Units
SCF Done: -1459.77411442 Eh
Zero-point correction 0.142238 Eh
Thermal correction to Energy 0.157603 Eh
Thermal correction to Enthalpy 0.158547 Eh
Thermal correction to Gibbs Free Energy 0.096384 Eh
Sum of electronic and zero-point Energies -1459.631877 Eh
Sum of electronic and thermal Energies -1459.616512 Eh
Sum of electronic and thermal Enthalpies -1459.615567 Eh
Sum of electronic and thermal Free Energies -1459.677731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8076 0.3776 1.5786 5.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5556 -98.0822 -100.5185 10.8664 -8.0815 -1.2752

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