GENERAL INFO

Title: 000198467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119366
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: -1040.71743860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1135 -4.2432 0.3383 5.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1421 -84.9803 -87.5090 -6.2214 1.8795 -0.3559

JOB |

Energies

Energy Value Units
SCF Done: -1040.71743312 Eh
Zero-point correction 0.132653 Eh
Thermal correction to Energy 0.144702 Eh
Thermal correction to Enthalpy 0.145646 Eh
Thermal correction to Gibbs Free Energy 0.094100 Eh
Sum of electronic and zero-point Energies -1040.584780 Eh
Sum of electronic and thermal Energies -1040.572731 Eh
Sum of electronic and thermal Enthalpies -1040.571787 Eh
Sum of electronic and thermal Free Energies -1040.623334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1299 4.2406 -0.0009 5.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2829 -84.1197 -87.7110 6.1707 -0.0268 -0.0124

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