GENERAL INFO

Title: 000214340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O7S2
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: -2106.11353781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8075 8.2031 -4.5331 12.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9475 -187.3708 -177.0356 -32.7268 3.2436 9.2549

JOB |

Energies

Energy Value Units
SCF Done: -2106.11350863 Eh
Zero-point correction 0.342844 Eh
Thermal correction to Energy 0.371329 Eh
Thermal correction to Enthalpy 0.372273 Eh
Thermal correction to Gibbs Free Energy 0.280759 Eh
Sum of electronic and zero-point Energies -2105.770665 Eh
Sum of electronic and thermal Energies -2105.742180 Eh
Sum of electronic and thermal Enthalpies -2105.741236 Eh
Sum of electronic and thermal Free Energies -2105.832750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2620 6.9623 -3.4057 12.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7933 -177.5785 -176.2138 -26.3710 -1.1237 5.5364

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