GENERAL INFO

Title: 000252252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154414
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: -800.521090589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 2.4632 0.0005 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6910 -64.2137 -78.6512 -4.9079 -0.0013 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -800.521089578 Eh
Zero-point correction 0.154694 Eh
Thermal correction to Energy 0.163799 Eh
Thermal correction to Enthalpy 0.164743 Eh
Thermal correction to Gibbs Free Energy 0.120440 Eh
Sum of electronic and zero-point Energies -800.366396 Eh
Sum of electronic and thermal Energies -800.357291 Eh
Sum of electronic and thermal Enthalpies -800.356346 Eh
Sum of electronic and thermal Free Energies -800.400650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 2.4434 0.0001 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9736 -63.1212 -78.6509 -4.3127 0.0016 -0.0011

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