GENERAL INFO

Title: 000298639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O5S
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: -1502.57371498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9412 -3.1538 2.9313 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5220 -143.7029 -159.2838 5.7579 -12.2481 -4.3730

JOB |

Energies

Energy Value Units
SCF Done: -1502.57375631 Eh
Zero-point correction 0.317491 Eh
Thermal correction to Energy 0.342050 Eh
Thermal correction to Enthalpy 0.342994 Eh
Thermal correction to Gibbs Free Energy 0.261167 Eh
Sum of electronic and zero-point Energies -1502.256265 Eh
Sum of electronic and thermal Energies -1502.231706 Eh
Sum of electronic and thermal Enthalpies -1502.230762 Eh
Sum of electronic and thermal Free Energies -1502.312589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5150 4.4092 -1.5064 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6304 -142.0369 -159.9180 -4.1901 9.8946 2.7055

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