GENERAL INFO

Title: 000290454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O3S
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: -1353.60228945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8688 6.0949 0.0141 6.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5218 -125.1283 -134.2854 5.5025 -3.7784 9.3678

JOB |

Energies

Energy Value Units
SCF Done: -1353.60225447 Eh
Zero-point correction 0.333168 Eh
Thermal correction to Energy 0.356567 Eh
Thermal correction to Enthalpy 0.357511 Eh
Thermal correction to Gibbs Free Energy 0.275659 Eh
Sum of electronic and zero-point Energies -1353.269087 Eh
Sum of electronic and thermal Energies -1353.245688 Eh
Sum of electronic and thermal Enthalpies -1353.244743 Eh
Sum of electronic and thermal Free Energies -1353.326596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7130 6.3343 -0.0949 6.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8050 -127.5908 -134.6816 6.9006 -2.1325 11.1117

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