GENERAL INFO

Title: 000193745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O4S
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: -1482.87166148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 0.7336 -3.6722 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2456 -154.9699 -151.5124 -6.8086 0.7858 9.3202

JOB |

Energies

Energy Value Units
SCF Done: -1482.87170330 Eh
Zero-point correction 0.333364 Eh
Thermal correction to Energy 0.356926 Eh
Thermal correction to Enthalpy 0.357871 Eh
Thermal correction to Gibbs Free Energy 0.277763 Eh
Sum of electronic and zero-point Energies -1482.538340 Eh
Sum of electronic and thermal Energies -1482.514777 Eh
Sum of electronic and thermal Enthalpies -1482.513833 Eh
Sum of electronic and thermal Free Energies -1482.593940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 -2.9606 -2.2001 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9643 -141.3889 -154.5974 7.0576 17.7499 1.5876

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