GENERAL INFO

Title: 000044224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 3 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: -1273.72395945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0598 -0.1959 -1.4533 7.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9070 -117.1242 -130.6619 -0.4256 -12.5938 0.1329

JOB |

Energies

Energy Value Units
SCF Done: -1273.72394035 Eh
Zero-point correction 0.250278 Eh
Thermal correction to Energy 0.270711 Eh
Thermal correction to Enthalpy 0.271655 Eh
Thermal correction to Gibbs Free Energy 0.198336 Eh
Sum of electronic and zero-point Energies -1273.473662 Eh
Sum of electronic and thermal Energies -1273.453230 Eh
Sum of electronic and thermal Enthalpies -1273.452286 Eh
Sum of electronic and thermal Free Energies -1273.525604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0714 -0.0582 1.4084 7.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3438 -117.1579 -130.5367 -0.2226 12.2694 0.9842

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