GENERAL INFO

Title: 000290229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2S
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: -927.665281792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6621 2.8599 -0.0008 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2560 -76.6137 -77.9988 2.2808 0.0025 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -927.665299824 Eh
Zero-point correction 0.125312 Eh
Thermal correction to Energy 0.135620 Eh
Thermal correction to Enthalpy 0.136564 Eh
Thermal correction to Gibbs Free Energy 0.089363 Eh
Sum of electronic and zero-point Energies -927.539988 Eh
Sum of electronic and thermal Energies -927.529680 Eh
Sum of electronic and thermal Enthalpies -927.528735 Eh
Sum of electronic and thermal Free Energies -927.575937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9994 -2.5048 -0.0008 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4367 -78.1793 -77.9994 1.7606 -0.0029 -0.0007

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