GENERAL INFO

Title: 000064664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2 S 3
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: -1803.08554967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7816 2.7651 -0.3950 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9508 -115.5115 -124.1000 2.9460 14.1741 -7.9355

JOB |

Energies

Energy Value Units
SCF Done: -1803.08556021 Eh
Zero-point correction 0.199903 Eh
Thermal correction to Energy 0.218461 Eh
Thermal correction to Enthalpy 0.219405 Eh
Thermal correction to Gibbs Free Energy 0.151285 Eh
Sum of electronic and zero-point Energies -1802.885657 Eh
Sum of electronic and thermal Energies -1802.867099 Eh
Sum of electronic and thermal Enthalpies -1802.866155 Eh
Sum of electronic and thermal Free Energies -1802.934275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0098 2.3809 1.3132 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5480 -122.0198 -118.9332 -9.8090 9.5992 9.0429

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