GENERAL INFO

Title: 000238609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145368
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: -1238.36845969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 -3.4726 6.1196 7.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0605 -122.1357 -125.2630 7.9670 1.0163 9.4970

JOB |

Energies

Energy Value Units
SCF Done: -1238.36847981 Eh
Zero-point correction 0.225493 Eh
Thermal correction to Energy 0.242707 Eh
Thermal correction to Enthalpy 0.243651 Eh
Thermal correction to Gibbs Free Energy 0.178440 Eh
Sum of electronic and zero-point Energies -1238.142987 Eh
Sum of electronic and thermal Energies -1238.125773 Eh
Sum of electronic and thermal Enthalpies -1238.124829 Eh
Sum of electronic and thermal Free Energies -1238.190039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -3.9657 -5.8161 7.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2000 -123.0063 -123.1089 -8.0338 1.6729 -8.9841

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