GENERAL INFO

Title: 000220031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NS
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: -800.509292169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1550 -2.8268 2.1505 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1942 -75.1624 -74.6876 -10.1800 2.3763 -1.0053

JOB |

Energies

Energy Value Units
SCF Done: -800.509263851 Eh
Zero-point correction 0.153656 Eh
Thermal correction to Energy 0.164454 Eh
Thermal correction to Enthalpy 0.165398 Eh
Thermal correction to Gibbs Free Energy 0.114733 Eh
Sum of electronic and zero-point Energies -800.355608 Eh
Sum of electronic and thermal Energies -800.344810 Eh
Sum of electronic and thermal Enthalpies -800.343866 Eh
Sum of electronic and thermal Free Energies -800.394531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 -2.3753 2.6435 3.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9844 -76.4354 -74.7039 -9.7696 3.9480 0.0158

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