GENERAL INFO

Title: 000088360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1199.23676319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3589 4.6306 2.1612 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0452 -97.0701 -112.5349 4.1587 7.0039 1.3076

JOB |

Energies

Energy Value Units
SCF Done: -1199.23677191 Eh
Zero-point correction 0.197532 Eh
Thermal correction to Energy 0.214724 Eh
Thermal correction to Enthalpy 0.215668 Eh
Thermal correction to Gibbs Free Energy 0.151090 Eh
Sum of electronic and zero-point Energies -1199.039240 Eh
Sum of electronic and thermal Energies -1199.022048 Eh
Sum of electronic and thermal Enthalpies -1199.021103 Eh
Sum of electronic and thermal Free Energies -1199.085681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 4.9765 0.9569 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6414 -99.8536 -111.8497 4.6621 5.8422 -3.2171

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