GENERAL INFO

Title: 000049336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1313.04102088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0932 -3.2779 -4.5637 7.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7446 -157.0309 -125.3541 9.5928 22.9309 -1.2362

JOB |

Energies

Energy Value Units
SCF Done: -1313.04101784 Eh
Zero-point correction 0.282837 Eh
Thermal correction to Energy 0.303716 Eh
Thermal correction to Enthalpy 0.304660 Eh
Thermal correction to Gibbs Free Energy 0.228357 Eh
Sum of electronic and zero-point Energies -1312.758181 Eh
Sum of electronic and thermal Energies -1312.737302 Eh
Sum of electronic and thermal Enthalpies -1312.736358 Eh
Sum of electronic and thermal Free Energies -1312.812661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2102 -2.9772 -4.6373 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3464 -156.6037 -125.8862 8.2371 23.0050 -2.5524

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