GENERAL INFO

Title: 000274255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3S
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: -1274.95159404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4454 7.4477 -2.2832 8.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7565 -139.4245 -118.2271 -13.8352 8.9139 -1.2976

JOB |

Energies

Energy Value Units
SCF Done: -1274.95154985 Eh
Zero-point correction 0.274199 Eh
Thermal correction to Energy 0.295429 Eh
Thermal correction to Enthalpy 0.296373 Eh
Thermal correction to Gibbs Free Energy 0.221242 Eh
Sum of electronic and zero-point Energies -1274.677351 Eh
Sum of electronic and thermal Energies -1274.656121 Eh
Sum of electronic and thermal Enthalpies -1274.655177 Eh
Sum of electronic and thermal Free Energies -1274.730307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7992 -7.4887 1.6540 8.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0136 -137.9595 -119.1661 13.8332 -7.6794 -2.1678

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