GENERAL INFO

Title: 000265813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NS
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: -799.320689041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2757 1.9990 -0.1607 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1948 -62.7691 -76.2793 7.7692 -0.6838 0.6114

JOB |

Energies

Energy Value Units
SCF Done: -799.320689674 Eh
Zero-point correction 0.133098 Eh
Thermal correction to Energy 0.141892 Eh
Thermal correction to Enthalpy 0.142836 Eh
Thermal correction to Gibbs Free Energy 0.097630 Eh
Sum of electronic and zero-point Energies -799.187592 Eh
Sum of electronic and thermal Energies -799.178797 Eh
Sum of electronic and thermal Enthalpies -799.177853 Eh
Sum of electronic and thermal Free Energies -799.223060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3825 1.8051 0.2291 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5150 -61.3759 -76.3274 -6.2099 -0.8657 -0.4379

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