GENERAL INFO

Title: 000018752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1118.20030195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 -5.9711 -2.1811 7.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1572 -100.8116 -95.9702 3.0406 -1.6810 -4.1430

JOB |

Energies

Energy Value Units
SCF Done: -1118.20026061 Eh
Zero-point correction 0.179146 Eh
Thermal correction to Energy 0.195167 Eh
Thermal correction to Enthalpy 0.196111 Eh
Thermal correction to Gibbs Free Energy 0.134549 Eh
Sum of electronic and zero-point Energies -1118.021115 Eh
Sum of electronic and thermal Energies -1118.005094 Eh
Sum of electronic and thermal Enthalpies -1118.004150 Eh
Sum of electronic and thermal Free Energies -1118.065711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5313 -5.6889 -2.7231 7.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8669 -99.3030 -96.8384 3.4683 -0.5989 -4.3194

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