GENERAL INFO

Title: 000270141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4S
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: -1427.42138331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9196 4.5784 -0.5398 9.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5739 -142.9051 -128.0840 -13.4854 12.1844 -1.0875

JOB |

Energies

Energy Value Units
SCF Done: -1427.42137836 Eh
Zero-point correction 0.314303 Eh
Thermal correction to Energy 0.337411 Eh
Thermal correction to Enthalpy 0.338355 Eh
Thermal correction to Gibbs Free Energy 0.258048 Eh
Sum of electronic and zero-point Energies -1427.107076 Eh
Sum of electronic and thermal Energies -1427.083968 Eh
Sum of electronic and thermal Enthalpies -1427.083023 Eh
Sum of electronic and thermal Free Energies -1427.163330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8873 2.6288 3.8552 9.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2324 -131.1897 -140.0262 -17.8537 -3.8298 -3.9938

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