GENERAL INFO

Title: 000137175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 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: -1222.72324094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9821 0.3408 3.9404 4.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8077 -124.2422 -143.0293 -0.1460 -5.2472 -3.1703

JOB |

Energies

Energy Value Units
SCF Done: -1222.72318158 Eh
Zero-point correction 0.285461 Eh
Thermal correction to Energy 0.304121 Eh
Thermal correction to Enthalpy 0.305065 Eh
Thermal correction to Gibbs Free Energy 0.235054 Eh
Sum of electronic and zero-point Energies -1222.437720 Eh
Sum of electronic and thermal Energies -1222.419060 Eh
Sum of electronic and thermal Enthalpies -1222.418116 Eh
Sum of electronic and thermal Free Energies -1222.488127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2881 -0.0659 -3.3714 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7250 -123.8423 -135.2547 0.8040 -9.6829 0.0861

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