GENERAL INFO

Title: 000297816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5S
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: -1505.15725263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6671 -0.1544 0.9493 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1715 -142.3341 -160.7861 -12.1435 11.1327 -0.8551

JOB |

Energies

Energy Value Units
SCF Done: -1505.15724093 Eh
Zero-point correction 0.365420 Eh
Thermal correction to Energy 0.390828 Eh
Thermal correction to Enthalpy 0.391772 Eh
Thermal correction to Gibbs Free Energy 0.306711 Eh
Sum of electronic and zero-point Energies -1504.791821 Eh
Sum of electronic and thermal Energies -1504.766413 Eh
Sum of electronic and thermal Enthalpies -1504.765469 Eh
Sum of electronic and thermal Free Energies -1504.850529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7624 0.0075 -0.7725 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5506 -143.4453 -156.6549 9.4639 16.3005 4.9681

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