GENERAL INFO

Title: 000109789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -1117.00196669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 2.0650 -2.9461 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0488 -85.3006 -94.6482 0.5579 -14.4252 1.0573

JOB |

Energies

Energy Value Units
SCF Done: -1117.00203257 Eh
Zero-point correction 0.157607 Eh
Thermal correction to Energy 0.171164 Eh
Thermal correction to Enthalpy 0.172108 Eh
Thermal correction to Gibbs Free Energy 0.116835 Eh
Sum of electronic and zero-point Energies -1116.844426 Eh
Sum of electronic and thermal Energies -1116.830869 Eh
Sum of electronic and thermal Enthalpies -1116.829925 Eh
Sum of electronic and thermal Free Energies -1116.885197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9298 -1.8334 2.7970 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5882 -85.7359 -98.4097 -3.2973 16.6530 2.7506

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