GENERAL INFO

Title: 000012894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1213.68478481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1181 1.6289 -7.6084 8.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6394 -112.5274 -125.7889 3.4657 5.3031 -6.2362

JOB |

Energies

Energy Value Units
SCF Done: -1213.68476369 Eh
Zero-point correction 0.228667 Eh
Thermal correction to Energy 0.247794 Eh
Thermal correction to Enthalpy 0.248738 Eh
Thermal correction to Gibbs Free Energy 0.177972 Eh
Sum of electronic and zero-point Energies -1213.456097 Eh
Sum of electronic and thermal Energies -1213.436970 Eh
Sum of electronic and thermal Enthalpies -1213.436026 Eh
Sum of electronic and thermal Free Energies -1213.506791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2682 7.5057 -1.8020 8.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6622 -109.8974 -119.3795 -4.5757 6.9439 8.8229

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