GENERAL INFO

Title: 000131100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75352
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: -1313.14303299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0987 -2.4757 -0.6489 4.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3963 -122.1455 -130.1412 4.6934 2.5569 -4.4389

JOB |

Energies

Energy Value Units
SCF Done: -1313.14302612 Eh
Zero-point correction 0.284260 Eh
Thermal correction to Energy 0.304537 Eh
Thermal correction to Enthalpy 0.305481 Eh
Thermal correction to Gibbs Free Energy 0.234907 Eh
Sum of electronic and zero-point Energies -1312.858766 Eh
Sum of electronic and thermal Energies -1312.838489 Eh
Sum of electronic and thermal Enthalpies -1312.837545 Eh
Sum of electronic and thermal Free Energies -1312.908119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0887 2.5434 0.4067 4.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2597 -122.7574 -129.2141 -4.7117 -1.9802 -5.0415

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