GENERAL INFO

Title: 000198468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 3 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: -1040.71566010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8996 1.3097 -0.5023 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8761 -77.2555 -87.8816 14.3613 -1.5060 1.6440

JOB |

Energies

Energy Value Units
SCF Done: -1040.71566813 Eh
Zero-point correction 0.132683 Eh
Thermal correction to Energy 0.144760 Eh
Thermal correction to Enthalpy 0.145704 Eh
Thermal correction to Gibbs Free Energy 0.093763 Eh
Sum of electronic and zero-point Energies -1040.582985 Eh
Sum of electronic and thermal Energies -1040.570908 Eh
Sum of electronic and thermal Enthalpies -1040.569964 Eh
Sum of electronic and thermal Free Energies -1040.621905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8749 -1.4702 0.0020 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3871 -78.6789 -87.7615 -15.8732 -0.0175 0.0152

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