GENERAL INFO

Title: 000173291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107659
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: -1117.11995652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2501 2.1426 -2.4467 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8316 -95.3317 -98.8850 4.0147 0.0415 7.7162

JOB |

Energies

Energy Value Units
SCF Done: -1117.11995998 Eh
Zero-point correction 0.158199 Eh
Thermal correction to Energy 0.172860 Eh
Thermal correction to Enthalpy 0.173804 Eh
Thermal correction to Gibbs Free Energy 0.114795 Eh
Sum of electronic and zero-point Energies -1116.961761 Eh
Sum of electronic and thermal Energies -1116.947100 Eh
Sum of electronic and thermal Enthalpies -1116.946156 Eh
Sum of electronic and thermal Free Energies -1117.005165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1611 1.5341 -2.9649 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8977 -92.8398 -101.5400 4.1305 -1.0190 7.1522

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