GENERAL INFO

Title: 000030699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 6 S 2
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: -2067.98883073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5302 2.4079 -1.5254 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9141 -195.0849 -168.2043 -20.6537 -13.0261 -2.7389

JOB |

Energies

Energy Value Units
SCF Done: -2067.98876545 Eh
Zero-point correction 0.324216 Eh
Thermal correction to Energy 0.352267 Eh
Thermal correction to Enthalpy 0.353212 Eh
Thermal correction to Gibbs Free Energy 0.258804 Eh
Sum of electronic and zero-point Energies -2067.664550 Eh
Sum of electronic and thermal Energies -2067.636498 Eh
Sum of electronic and thermal Enthalpies -2067.635554 Eh
Sum of electronic and thermal Free Energies -2067.729962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5673 -0.6698 -2.7227 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3203 -193.8600 -175.4426 -21.5958 0.0226 -11.6148

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