GENERAL INFO

Title: 000018272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15608
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: -761.293306767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8558 -0.7604 -0.0002 1.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3605 -62.8048 -69.3769 -0.7508 -0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -761.293291125 Eh
Zero-point correction 0.127042 Eh
Thermal correction to Energy 0.134623 Eh
Thermal correction to Enthalpy 0.135567 Eh
Thermal correction to Gibbs Free Energy 0.094577 Eh
Sum of electronic and zero-point Energies -761.166249 Eh
Sum of electronic and thermal Energies -761.158668 Eh
Sum of electronic and thermal Enthalpies -761.157724 Eh
Sum of electronic and thermal Free Energies -761.198714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 0.9520 0.0002 1.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8351 -62.0641 -69.3762 2.4454 0.0008 -0.0008

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