GENERAL INFO

Title: 000233535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NOS3
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: -1670.45838292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0784 -0.1097 0.1633 3.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8500 -111.3451 -108.0095 -7.1509 3.3531 2.7510

JOB |

Energies

Energy Value Units
SCF Done: -1670.45845067 Eh
Zero-point correction 0.139520 Eh
Thermal correction to Energy 0.152950 Eh
Thermal correction to Enthalpy 0.153894 Eh
Thermal correction to Gibbs Free Energy 0.097783 Eh
Sum of electronic and zero-point Energies -1670.318931 Eh
Sum of electronic and thermal Energies -1670.305501 Eh
Sum of electronic and thermal Enthalpies -1670.304557 Eh
Sum of electronic and thermal Free Energies -1670.360668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0565 -0.4184 -0.0001 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0921 -108.9689 -106.4668 -12.4520 0.0137 -0.0128

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