GENERAL INFO

Title: 000284446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16S
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: -1206.73238675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 1.3720 -0.5971 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8149 -125.2813 -134.9516 7.1416 5.0853 3.8283

JOB |

Energies

Energy Value Units
SCF Done: -1206.73241090 Eh
Zero-point correction 0.298742 Eh
Thermal correction to Energy 0.316686 Eh
Thermal correction to Enthalpy 0.317630 Eh
Thermal correction to Gibbs Free Energy 0.251421 Eh
Sum of electronic and zero-point Energies -1206.433669 Eh
Sum of electronic and thermal Energies -1206.415725 Eh
Sum of electronic and thermal Enthalpies -1206.414781 Eh
Sum of electronic and thermal Free Energies -1206.480989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 1.2197 0.8533 1.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7316 -125.6742 -136.3699 -6.9554 1.8361 -0.6875

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