GENERAL INFO

Title: 000147867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -1328.98510903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7135 -4.3244 -1.1688 7.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8841 -141.3347 -124.6695 -6.5174 -1.6887 4.7837

JOB |

Energies

Energy Value Units
SCF Done: -1328.98505573 Eh
Zero-point correction 0.268145 Eh
Thermal correction to Energy 0.289065 Eh
Thermal correction to Enthalpy 0.290010 Eh
Thermal correction to Gibbs Free Energy 0.217352 Eh
Sum of electronic and zero-point Energies -1328.716911 Eh
Sum of electronic and thermal Energies -1328.695990 Eh
Sum of electronic and thermal Enthalpies -1328.695046 Eh
Sum of electronic and thermal Free Energies -1328.767704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8410 -3.8100 -2.0198 7.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9937 -126.7344 -138.5206 5.6119 -0.0203 -8.7125

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