GENERAL INFO

Title: 000132179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 5 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: -2046.69865860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 10.2569 2.0308 10.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7794 -181.8510 -201.7701 -35.0080 -43.6955 -5.8171

JOB |

Energies

Energy Value Units
SCF Done: -2046.69859785 Eh
Zero-point correction 0.310308 Eh
Thermal correction to Energy 0.338372 Eh
Thermal correction to Enthalpy 0.339316 Eh
Thermal correction to Gibbs Free Energy 0.246775 Eh
Sum of electronic and zero-point Energies -2046.388290 Eh
Sum of electronic and thermal Energies -2046.360226 Eh
Sum of electronic and thermal Enthalpies -2046.359282 Eh
Sum of electronic and thermal Free Energies -2046.451823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 -5.1552 9.0908 10.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8935 -192.7834 -184.5404 61.5117 -24.0429 0.9960

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