GENERAL INFO

Title: 000233540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NOS3
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: -1632.40571038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0958 -2.1558 -0.6926 2.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8298 -108.5804 -94.4978 -4.4563 1.2062 1.3787

JOB |

Energies

Energy Value Units
SCF Done: -1632.40567169 Eh
Zero-point correction 0.134862 Eh
Thermal correction to Energy 0.147103 Eh
Thermal correction to Enthalpy 0.148048 Eh
Thermal correction to Gibbs Free Energy 0.093809 Eh
Sum of electronic and zero-point Energies -1632.270809 Eh
Sum of electronic and thermal Energies -1632.258568 Eh
Sum of electronic and thermal Enthalpies -1632.257624 Eh
Sum of electronic and thermal Free Energies -1632.311862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1685 2.2019 -0.5130 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1462 -105.3598 -94.8656 -6.2167 -2.0391 -2.2740

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