GENERAL INFO

Title: 000282271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10O2S
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: -1315.40939969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 1.0811 0.0009 1.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5715 -143.8912 -143.7973 -1.5166 -0.0003 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1315.40941903 Eh
Zero-point correction 0.236198 Eh
Thermal correction to Energy 0.252699 Eh
Thermal correction to Enthalpy 0.253643 Eh
Thermal correction to Gibbs Free Energy 0.191852 Eh
Sum of electronic and zero-point Energies -1315.173221 Eh
Sum of electronic and thermal Energies -1315.156720 Eh
Sum of electronic and thermal Enthalpies -1315.155776 Eh
Sum of electronic and thermal Free Energies -1315.217567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2621 1.1216 0.0009 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9288 -143.6875 -143.7969 -0.0130 0.0001 -0.0016

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