GENERAL INFO

Title: 000200607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 3 S 1
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: -1212.44349338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1206 -7.0019 -3.3708 7.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8015 -118.0967 -111.8233 14.9935 2.5718 -7.0412

JOB |

Energies

Energy Value Units
SCF Done: -1212.44351131 Eh
Zero-point correction 0.207771 Eh
Thermal correction to Energy 0.225219 Eh
Thermal correction to Enthalpy 0.226163 Eh
Thermal correction to Gibbs Free Energy 0.161223 Eh
Sum of electronic and zero-point Energies -1212.235741 Eh
Sum of electronic and thermal Energies -1212.218293 Eh
Sum of electronic and thermal Enthalpies -1212.217349 Eh
Sum of electronic and thermal Free Energies -1212.282289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 -6.8431 -3.7050 7.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2113 -115.8077 -112.4855 15.5413 3.1550 -6.9717

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