GENERAL INFO

Title: 000064786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 2 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: -927.442631504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0721 -5.6052 -0.0012 9.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0446 -60.6932 -87.5531 9.8062 0.0008 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -927.442616323 Eh
Zero-point correction 0.122230 Eh
Thermal correction to Energy 0.132988 Eh
Thermal correction to Enthalpy 0.133932 Eh
Thermal correction to Gibbs Free Energy 0.085900 Eh
Sum of electronic and zero-point Energies -927.320386 Eh
Sum of electronic and thermal Energies -927.309628 Eh
Sum of electronic and thermal Enthalpies -927.308684 Eh
Sum of electronic and thermal Free Energies -927.356716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2345 3.3617 0.0012 9.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0601 -57.0185 -87.5528 -2.4725 0.0008 0.0039

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