GENERAL INFO

Title: 000215663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O4S
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: -1238.50486076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2656 -0.2798 2.4191 2.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8886 -100.5379 -121.3454 0.5712 4.5926 -2.0118

JOB |

Energies

Energy Value Units
SCF Done: -1238.50489712 Eh
Zero-point correction 0.225758 Eh
Thermal correction to Energy 0.244168 Eh
Thermal correction to Enthalpy 0.245113 Eh
Thermal correction to Gibbs Free Energy 0.176639 Eh
Sum of electronic and zero-point Energies -1238.279139 Eh
Sum of electronic and thermal Energies -1238.260729 Eh
Sum of electronic and thermal Enthalpies -1238.259784 Eh
Sum of electronic and thermal Free Energies -1238.328258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3644 -0.4264 -2.3846 2.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0694 -100.3122 -120.4924 -0.1816 5.0204 1.0288

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