GENERAL INFO

Title: 000297995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188772
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: -1118.17686348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4200 -2.2155 -0.2130 7.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2203 -95.7803 -92.5992 4.0983 -11.2574 2.8456

JOB |

Energies

Energy Value Units
SCF Done: -1118.17682644 Eh
Zero-point correction 0.176064 Eh
Thermal correction to Energy 0.192513 Eh
Thermal correction to Enthalpy 0.193458 Eh
Thermal correction to Gibbs Free Energy 0.128076 Eh
Sum of electronic and zero-point Energies -1118.000762 Eh
Sum of electronic and thermal Energies -1117.984313 Eh
Sum of electronic and thermal Enthalpies -1117.983369 Eh
Sum of electronic and thermal Free Energies -1118.048750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5262 -0.0307 -1.8349 7.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6770 -96.5329 -94.3132 12.8311 -2.1539 -3.5560

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