GENERAL INFO

Title: 000243190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NOS
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: -1374.03466565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1849 2.5761 -1.8712 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9186 -148.5873 -153.4264 -1.3011 2.8025 11.5453

JOB |

Energies

Energy Value Units
SCF Done: -1374.03461275 Eh
Zero-point correction 0.303132 Eh
Thermal correction to Energy 0.322675 Eh
Thermal correction to Enthalpy 0.323620 Eh
Thermal correction to Gibbs Free Energy 0.255432 Eh
Sum of electronic and zero-point Energies -1373.731481 Eh
Sum of electronic and thermal Energies -1373.711937 Eh
Sum of electronic and thermal Enthalpies -1373.710993 Eh
Sum of electronic and thermal Free Energies -1373.779181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 -2.4695 -2.0479 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7798 -147.2166 -154.5431 -0.7906 -2.4076 -10.9282

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