GENERAL INFO

Title: 000190717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 1 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: -1063.57033594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8624 5.9881 -0.8047 6.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8920 -100.3477 -105.2330 -7.1669 -0.4622 -4.1657

JOB |

Energies

Energy Value Units
SCF Done: -1063.57036949 Eh
Zero-point correction 0.225822 Eh
Thermal correction to Energy 0.241432 Eh
Thermal correction to Enthalpy 0.242376 Eh
Thermal correction to Gibbs Free Energy 0.180442 Eh
Sum of electronic and zero-point Energies -1063.344548 Eh
Sum of electronic and thermal Energies -1063.328938 Eh
Sum of electronic and thermal Enthalpies -1063.327994 Eh
Sum of electronic and thermal Free Energies -1063.389927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5579 -5.3732 2.8408 6.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2245 -97.5935 -108.6223 -4.0213 4.2693 0.0107

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