GENERAL INFO

Title: 000080401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 O 2 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: -1315.36157624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8042 5.1767 -0.0005 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4884 -137.4472 -144.1395 -5.0248 0.0066 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1315.36156035 Eh
Zero-point correction 0.234286 Eh
Thermal correction to Energy 0.250426 Eh
Thermal correction to Enthalpy 0.251370 Eh
Thermal correction to Gibbs Free Energy 0.190217 Eh
Sum of electronic and zero-point Energies -1315.127274 Eh
Sum of electronic and thermal Energies -1315.111134 Eh
Sum of electronic and thermal Enthalpies -1315.110190 Eh
Sum of electronic and thermal Free Energies -1315.171343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6517 5.1981 -0.0005 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0832 -138.0806 -144.1393 -3.0900 0.0069 -0.0013

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