GENERAL INFO

Title: 000255515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNS
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: -1606.02078427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -0.3571 0.6669 0.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9329 -138.3394 -143.5596 1.4070 -1.3261 -0.9963

JOB |

Energies

Energy Value Units
SCF Done: -1606.02077180 Eh
Zero-point correction 0.268377 Eh
Thermal correction to Energy 0.285385 Eh
Thermal correction to Enthalpy 0.286329 Eh
Thermal correction to Gibbs Free Energy 0.222272 Eh
Sum of electronic and zero-point Energies -1605.752395 Eh
Sum of electronic and thermal Energies -1605.735387 Eh
Sum of electronic and thermal Enthalpies -1605.734442 Eh
Sum of electronic and thermal Free Energies -1605.798500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 -0.3591 -0.6778 0.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3553 -137.9399 -143.4259 -2.8042 -1.2733 1.4001

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