GENERAL INFO

Title: 000153094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 4 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: -1351.33836442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6969 5.1684 -1.3731 9.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5752 -117.8768 -140.1018 12.5801 -9.5143 3.0663

JOB |

Energies

Energy Value Units
SCF Done: -1351.33840701 Eh
Zero-point correction 0.223170 Eh
Thermal correction to Energy 0.240857 Eh
Thermal correction to Enthalpy 0.241801 Eh
Thermal correction to Gibbs Free Energy 0.177703 Eh
Sum of electronic and zero-point Energies -1351.115237 Eh
Sum of electronic and thermal Energies -1351.097550 Eh
Sum of electronic and thermal Enthalpies -1351.096606 Eh
Sum of electronic and thermal Free Energies -1351.160704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9792 4.6685 1.5426 9.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5831 -115.8620 -140.4607 -9.6528 -9.4805 -2.1902

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