GENERAL INFO

Title: 000016741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 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: -800.534323426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 -3.5615 0.4733 4.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7821 -67.9553 -71.2591 11.3707 2.2047 -1.9914

JOB |

Energies

Energy Value Units
SCF Done: -800.534334084 Eh
Zero-point correction 0.155441 Eh
Thermal correction to Energy 0.166065 Eh
Thermal correction to Enthalpy 0.167009 Eh
Thermal correction to Gibbs Free Energy 0.115086 Eh
Sum of electronic and zero-point Energies -800.378893 Eh
Sum of electronic and thermal Energies -800.368270 Eh
Sum of electronic and thermal Enthalpies -800.367325 Eh
Sum of electronic and thermal Free Energies -800.419248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9925 2.9768 0.0731 4.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0649 -62.3901 -72.2803 -5.5074 -4.5402 -1.7350

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