GENERAL INFO

Title: 000286841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3S
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: -1042.00057092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7393 -2.7123 3.5990 4.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3906 -90.2747 -95.0495 -1.8855 5.9102 2.8387

JOB |

Energies

Energy Value Units
SCF Done: -1042.00056567 Eh
Zero-point correction 0.152899 Eh
Thermal correction to Energy 0.167128 Eh
Thermal correction to Enthalpy 0.168072 Eh
Thermal correction to Gibbs Free Energy 0.108984 Eh
Sum of electronic and zero-point Energies -1041.847667 Eh
Sum of electronic and thermal Energies -1041.833438 Eh
Sum of electronic and thermal Enthalpies -1041.832494 Eh
Sum of electronic and thermal Free Energies -1041.891582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9379 -4.2811 1.2834 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2197 -94.4897 -90.2985 -6.7478 4.0371 2.4644

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