GENERAL INFO

Title: 000085897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53946
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: -1118.32605484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0572 0.4974 3.4824 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4216 -93.7259 -94.4427 2.5554 -6.1525 -1.7481

JOB |

Energies

Energy Value Units
SCF Done: -1118.32605832 Eh
Zero-point correction 0.182002 Eh
Thermal correction to Energy 0.196900 Eh
Thermal correction to Enthalpy 0.197844 Eh
Thermal correction to Gibbs Free Energy 0.140128 Eh
Sum of electronic and zero-point Energies -1118.144056 Eh
Sum of electronic and thermal Energies -1118.129159 Eh
Sum of electronic and thermal Enthalpies -1118.128214 Eh
Sum of electronic and thermal Free Energies -1118.185930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1122 -0.1362 -3.4819 4.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2526 -94.8760 -93.9940 -1.9516 6.2454 -1.0030

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