GENERAL INFO

Title: 000008446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -761.298640672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 0.6859 0.0001 0.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5467 -64.3141 -69.3163 -0.4933 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -761.298613908 Eh
Zero-point correction 0.127274 Eh
Thermal correction to Energy 0.135713 Eh
Thermal correction to Enthalpy 0.136657 Eh
Thermal correction to Gibbs Free Energy 0.093584 Eh
Sum of electronic and zero-point Energies -761.171340 Eh
Sum of electronic and thermal Energies -761.162901 Eh
Sum of electronic and thermal Enthalpies -761.161957 Eh
Sum of electronic and thermal Free Energies -761.205029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 0.6847 0.0001 0.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5525 -64.5706 -69.3162 0.4740 -0.0007 -0.0001

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