GENERAL INFO

Title: 000094068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 3 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: -1562.77425642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1434 -3.9263 -0.5570 14.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4686 -175.5199 -184.4725 -33.2040 0.8849 -3.9586

JOB |

Energies

Energy Value Units
SCF Done: -1562.77424717 Eh
Zero-point correction 0.372556 Eh
Thermal correction to Energy 0.398868 Eh
Thermal correction to Enthalpy 0.399812 Eh
Thermal correction to Gibbs Free Energy 0.313917 Eh
Sum of electronic and zero-point Energies -1562.401691 Eh
Sum of electronic and thermal Energies -1562.375379 Eh
Sum of electronic and thermal Enthalpies -1562.374435 Eh
Sum of electronic and thermal Free Energies -1562.460330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1618 -3.8910 0.2583 14.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2397 -175.6558 -184.4616 34.2607 1.8544 3.3692

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