GENERAL INFO

Title: 000279441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NOS
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: -1181.33986112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3897 2.0060 0.0399 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8596 -113.8623 -127.6015 12.2356 -0.0880 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -1181.33984267 Eh
Zero-point correction 0.228682 Eh
Thermal correction to Energy 0.244212 Eh
Thermal correction to Enthalpy 0.245156 Eh
Thermal correction to Gibbs Free Energy 0.185811 Eh
Sum of electronic and zero-point Energies -1181.111160 Eh
Sum of electronic and thermal Energies -1181.095631 Eh
Sum of electronic and thermal Enthalpies -1181.094687 Eh
Sum of electronic and thermal Free Energies -1181.154032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3549 -2.0809 0.0007 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0355 -113.5558 -127.6027 -11.5276 0.0071 0.0024

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