GENERAL INFO

Title: 000298526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NOS
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: -873.266923051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1564 -1.3928 0.0006 7.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7940 -63.9421 -79.6494 -0.6874 -0.0013 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -873.266927526 Eh
Zero-point correction 0.113733 Eh
Thermal correction to Energy 0.123731 Eh
Thermal correction to Enthalpy 0.124675 Eh
Thermal correction to Gibbs Free Energy 0.078137 Eh
Sum of electronic and zero-point Energies -873.153195 Eh
Sum of electronic and thermal Energies -873.143197 Eh
Sum of electronic and thermal Enthalpies -873.142253 Eh
Sum of electronic and thermal Free Energies -873.188790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1838 1.2445 0.0006 7.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2646 -63.6550 -79.6492 -2.2282 0.0010 0.0011

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