GENERAL INFO

Title: 000277774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NOS
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: -1143.27463131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3158 -4.4716 0.7399 4.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9136 -119.9677 -123.5020 0.3121 -3.7690 -0.5905

JOB |

Energies

Energy Value Units
SCF Done: -1143.27464453 Eh
Zero-point correction 0.222155 Eh
Thermal correction to Energy 0.237628 Eh
Thermal correction to Enthalpy 0.238572 Eh
Thermal correction to Gibbs Free Energy 0.177421 Eh
Sum of electronic and zero-point Energies -1143.052489 Eh
Sum of electronic and thermal Energies -1143.037017 Eh
Sum of electronic and thermal Enthalpies -1143.036072 Eh
Sum of electronic and thermal Free Energies -1143.097224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4190 -4.5243 0.0063 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5190 -118.3636 -123.9509 -1.0964 0.0335 0.0624

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