GENERAL INFO

Title: 000178676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 S 4
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: -2394.64090226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 -4.2944 0.8523 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7704 -176.0509 -165.6326 21.7316 -5.4853 -0.4916

JOB |

Energies

Energy Value Units
SCF Done: -2394.64098590 Eh
Zero-point correction 0.269858 Eh
Thermal correction to Energy 0.292368 Eh
Thermal correction to Enthalpy 0.293313 Eh
Thermal correction to Gibbs Free Energy 0.214417 Eh
Sum of electronic and zero-point Energies -2394.371128 Eh
Sum of electronic and thermal Energies -2394.348618 Eh
Sum of electronic and thermal Enthalpies -2394.347673 Eh
Sum of electronic and thermal Free Energies -2394.426569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 4.2548 0.1757 4.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4417 -167.4464 -166.4313 -22.0328 0.0537 -2.7407

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