GENERAL INFO

Title: 000002672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2067.46787918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8969 -3.7321 -8.2386 9.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7788 -205.0805 -216.9839 -22.4062 6.1082 -9.6819

JOB |

Energies

Energy Value Units
SCF Done: -2067.46777750 Eh
Zero-point correction 0.311370 Eh
Thermal correction to Energy 0.339190 Eh
Thermal correction to Enthalpy 0.340134 Eh
Thermal correction to Gibbs Free Energy 0.247369 Eh
Sum of electronic and zero-point Energies -2067.156407 Eh
Sum of electronic and thermal Energies -2067.128588 Eh
Sum of electronic and thermal Enthalpies -2067.127644 Eh
Sum of electronic and thermal Free Energies -2067.220409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5133 -5.0158 -8.5786 10.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5353 -209.7324 -218.4138 -23.3098 6.8943 -11.0690

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