GENERAL INFO

Title: 000289919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NOS
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: -874.486251807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3164 -5.8651 0.0006 6.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5973 -76.7645 -78.8318 5.7951 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -874.486251904 Eh
Zero-point correction 0.136235 Eh
Thermal correction to Energy 0.146567 Eh
Thermal correction to Enthalpy 0.147511 Eh
Thermal correction to Gibbs Free Energy 0.099651 Eh
Sum of electronic and zero-point Energies -874.350017 Eh
Sum of electronic and thermal Energies -874.339685 Eh
Sum of electronic and thermal Enthalpies -874.338741 Eh
Sum of electronic and thermal Free Energies -874.386601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 5.8702 0.0006 6.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9103 -75.2466 -78.8318 4.6424 0.0000 0.0003

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