GENERAL INFO

Title: 000288525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NOS
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: -797.201241337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3333 3.5343 -0.0003 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5133 -66.3688 -68.5694 -11.5771 0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -797.201248013 Eh
Zero-point correction 0.105099 Eh
Thermal correction to Energy 0.112689 Eh
Thermal correction to Enthalpy 0.113634 Eh
Thermal correction to Gibbs Free Energy 0.072551 Eh
Sum of electronic and zero-point Energies -797.096149 Eh
Sum of electronic and thermal Energies -797.088559 Eh
Sum of electronic and thermal Enthalpies -797.087615 Eh
Sum of electronic and thermal Free Energies -797.128697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2239 -3.5425 -0.0003 3.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5476 -63.0363 -68.5690 -14.0545 -0.0006 -0.0009

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