GENERAL INFO

Title: 000004730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 2 O 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1502.20191052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9780 2.1238 5.2907 15.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1555 -186.1874 -181.2534 26.0572 23.5419 -12.5307

JOB |

Energies

Energy Value Units
SCF Done: -1502.20187213 Eh
Zero-point correction 0.307643 Eh
Thermal correction to Energy 0.330920 Eh
Thermal correction to Enthalpy 0.331865 Eh
Thermal correction to Gibbs Free Energy 0.251000 Eh
Sum of electronic and zero-point Energies -1501.894229 Eh
Sum of electronic and thermal Energies -1501.870952 Eh
Sum of electronic and thermal Enthalpies -1501.870008 Eh
Sum of electronic and thermal Free Energies -1501.950872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9824 -5.5332 -0.9979 14.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8561 -198.4173 -170.5511 -34.2824 1.8753 3.5849

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