GENERAL INFO

Title: 000242568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S
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: -1198.62571741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5138 -2.7010 2.4914 4.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9095 -115.2789 -126.9622 -13.4467 7.2800 8.7258

JOB |

Energies

Energy Value Units
SCF Done: -1198.62569229 Eh
Zero-point correction 0.251794 Eh
Thermal correction to Energy 0.269161 Eh
Thermal correction to Enthalpy 0.270105 Eh
Thermal correction to Gibbs Free Energy 0.204587 Eh
Sum of electronic and zero-point Energies -1198.373898 Eh
Sum of electronic and thermal Energies -1198.356532 Eh
Sum of electronic and thermal Enthalpies -1198.355588 Eh
Sum of electronic and thermal Free Energies -1198.421105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5907 2.5559 -2.5646 4.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6703 -113.1889 -127.4111 13.8238 -7.6183 7.8601

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