GENERAL INFO

Title: 000067118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41509
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: -1313.04764174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4555 7.5966 0.5007 7.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1673 -138.2268 -124.1107 26.1582 10.4447 -0.1483

JOB |

Energies

Energy Value Units
SCF Done: -1313.04766357 Eh
Zero-point correction 0.281424 Eh
Thermal correction to Energy 0.302653 Eh
Thermal correction to Enthalpy 0.303597 Eh
Thermal correction to Gibbs Free Energy 0.230005 Eh
Sum of electronic and zero-point Energies -1312.766239 Eh
Sum of electronic and thermal Energies -1312.745011 Eh
Sum of electronic and thermal Enthalpies -1312.744067 Eh
Sum of electronic and thermal Free Energies -1312.817658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5387 -6.4826 -3.9811 7.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3244 -132.2761 -128.9196 26.8293 7.4182 -5.9815

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