GENERAL INFO

Title: 000096588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -723.227784388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3472 2.4071 0.0322 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1073 -53.6372 -65.3049 -6.0577 -0.0598 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -723.227796260 Eh
Zero-point correction 0.122431 Eh
Thermal correction to Energy 0.129385 Eh
Thermal correction to Enthalpy 0.130329 Eh
Thermal correction to Gibbs Free Energy 0.090841 Eh
Sum of electronic and zero-point Energies -723.105365 Eh
Sum of electronic and thermal Energies -723.098411 Eh
Sum of electronic and thermal Enthalpies -723.097467 Eh
Sum of electronic and thermal Free Energies -723.136955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 2.5629 0.0305 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3159 -51.4675 -65.3047 -5.5417 -0.0411 0.0550

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