GENERAL INFO

Title: 000288510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NOS
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: -951.827601766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2252 -6.0408 0.0019 6.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6862 -83.9230 -91.9311 0.8973 -0.0078 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -951.827595496 Eh
Zero-point correction 0.173506 Eh
Thermal correction to Energy 0.184697 Eh
Thermal correction to Enthalpy 0.185642 Eh
Thermal correction to Gibbs Free Energy 0.135610 Eh
Sum of electronic and zero-point Energies -951.654089 Eh
Sum of electronic and thermal Energies -951.642898 Eh
Sum of electronic and thermal Enthalpies -951.641954 Eh
Sum of electronic and thermal Free Energies -951.691986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0911 -6.0885 0.0019 6.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0394 -84.2743 -91.9310 -1.3046 -0.0065 -0.0031

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