GENERAL INFO

Title: 000235517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4S
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: -1118.09485069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 -3.3938 4.3625 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9750 -95.9287 -97.1949 -15.7312 -11.8130 3.3415

JOB |

Energies

Energy Value Units
SCF Done: -1118.09484807 Eh
Zero-point correction 0.177291 Eh
Thermal correction to Energy 0.193118 Eh
Thermal correction to Enthalpy 0.194062 Eh
Thermal correction to Gibbs Free Energy 0.132548 Eh
Sum of electronic and zero-point Energies -1117.917557 Eh
Sum of electronic and thermal Energies -1117.901730 Eh
Sum of electronic and thermal Enthalpies -1117.900786 Eh
Sum of electronic and thermal Free Energies -1117.962300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0720 3.2832 4.4463 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7740 -98.1037 -98.2174 -16.8247 11.0701 -1.8949

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