GENERAL INFO

Title: 000209654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1238.49367366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 3.3829 -4.3692 5.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5532 -97.3688 -120.0226 -1.6496 8.1400 -0.7125

JOB |

Energies

Energy Value Units
SCF Done: -1238.49369180 Eh
Zero-point correction 0.225874 Eh
Thermal correction to Energy 0.244419 Eh
Thermal correction to Enthalpy 0.245363 Eh
Thermal correction to Gibbs Free Energy 0.176073 Eh
Sum of electronic and zero-point Energies -1238.267817 Eh
Sum of electronic and thermal Energies -1238.249273 Eh
Sum of electronic and thermal Enthalpies -1238.248329 Eh
Sum of electronic and thermal Free Energies -1238.317618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 4.3274 -3.5071 5.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1265 -99.0230 -120.0325 -1.3632 7.0092 4.6817

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