GENERAL INFO

Title: 000225273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18OS
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: -1244.92163372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6034 3.9702 0.7597 4.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5270 -137.6765 -132.4109 0.9276 3.4161 -11.9858

JOB |

Energies

Energy Value Units
SCF Done: -1244.92159771 Eh
Zero-point correction 0.315332 Eh
Thermal correction to Energy 0.335717 Eh
Thermal correction to Enthalpy 0.336661 Eh
Thermal correction to Gibbs Free Energy 0.263415 Eh
Sum of electronic and zero-point Energies -1244.606266 Eh
Sum of electronic and thermal Energies -1244.585881 Eh
Sum of electronic and thermal Enthalpies -1244.584936 Eh
Sum of electronic and thermal Free Energies -1244.658182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6268 3.7099 -1.5685 4.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5498 -132.2565 -137.4279 -0.0139 3.5618 11.5763

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