GENERAL INFO

Title: 000029932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1198.88665122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0518 -1.7047 -1.4730 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4729 -66.0162 -83.9136 -4.5075 -5.3750 1.4199

JOB |

Energies

Energy Value Units
SCF Done: -1198.88663852 Eh
Zero-point correction 0.168923 Eh
Thermal correction to Energy 0.180811 Eh
Thermal correction to Enthalpy 0.181755 Eh
Thermal correction to Gibbs Free Energy 0.130447 Eh
Sum of electronic and zero-point Energies -1198.717715 Eh
Sum of electronic and thermal Energies -1198.705827 Eh
Sum of electronic and thermal Enthalpies -1198.704883 Eh
Sum of electronic and thermal Free Energies -1198.756192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 2.9575 1.2743 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6426 -64.6260 -83.9077 5.2164 4.1225 -0.8617

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