GENERAL INFO

Title: 000106386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1215.18148959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5603 6.2589 -0.8863 9.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4669 -111.3986 -94.4084 -4.7056 -9.2882 -1.4168

JOB |

Energies

Energy Value Units
SCF Done: -1215.18149251 Eh
Zero-point correction 0.261481 Eh
Thermal correction to Energy 0.282194 Eh
Thermal correction to Enthalpy 0.283139 Eh
Thermal correction to Gibbs Free Energy 0.209045 Eh
Sum of electronic and zero-point Energies -1214.920012 Eh
Sum of electronic and thermal Energies -1214.899298 Eh
Sum of electronic and thermal Enthalpies -1214.898354 Eh
Sum of electronic and thermal Free Energies -1214.972447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8231 -0.8724 -3.4984 8.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.3112 -95.0193 -115.7729 -8.2785 10.5775 2.6421

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