GENERAL INFO

Title: 000069304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42386
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: -761.295066733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2285 0.3228 -0.2302 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3321 -59.0228 -68.8430 2.9360 -0.5712 -0.7503

JOB |

Energies

Energy Value Units
SCF Done: -761.295065692 Eh
Zero-point correction 0.126424 Eh
Thermal correction to Energy 0.135143 Eh
Thermal correction to Enthalpy 0.136087 Eh
Thermal correction to Gibbs Free Energy 0.090811 Eh
Sum of electronic and zero-point Energies -761.168642 Eh
Sum of electronic and thermal Energies -761.159922 Eh
Sum of electronic and thermal Enthalpies -761.158978 Eh
Sum of electronic and thermal Free Energies -761.204254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2439 0.1516 0.0652 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3065 -58.7035 -68.8734 1.8753 -0.1775 -0.0583

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