GENERAL INFO

Title: 000209396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 1 S 1
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: -1199.79377761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0557 -0.7865 -0.0250 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3078 -127.6695 -127.4017 -8.2135 -0.6006 -0.9440

JOB |

Energies

Energy Value Units
SCF Done: -1199.79374559 Eh
Zero-point correction 0.264141 Eh
Thermal correction to Energy 0.279474 Eh
Thermal correction to Enthalpy 0.280419 Eh
Thermal correction to Gibbs Free Energy 0.221426 Eh
Sum of electronic and zero-point Energies -1199.529605 Eh
Sum of electronic and thermal Energies -1199.514271 Eh
Sum of electronic and thermal Enthalpies -1199.513327 Eh
Sum of electronic and thermal Free Energies -1199.572320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0354 -0.8124 0.0322 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4948 -128.3578 -127.2661 -7.2030 -0.0256 -0.9130

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