GENERAL INFO

Title: 000099462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 9 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: -1711.18442978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 2.7484 -1.9161 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1758 -168.6526 -160.8743 -6.1187 4.1087 10.6233

JOB |

Energies

Energy Value Units
SCF Done: -1711.18442177 Eh
Zero-point correction 0.331824 Eh
Thermal correction to Energy 0.361354 Eh
Thermal correction to Enthalpy 0.362298 Eh
Thermal correction to Gibbs Free Energy 0.264050 Eh
Sum of electronic and zero-point Energies -1710.852598 Eh
Sum of electronic and thermal Energies -1710.823068 Eh
Sum of electronic and thermal Enthalpies -1710.822124 Eh
Sum of electronic and thermal Free Energies -1710.920372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3749 2.4002 -1.9155 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1692 -155.8933 -160.5859 -10.5884 9.1133 5.8760

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