GENERAL INFO

Title: 000135931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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: -1175.31440714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7665 -0.6527 -0.2228 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0201 -108.8331 -111.1489 1.1513 4.7188 2.8419

JOB |

Energies

Energy Value Units
SCF Done: -1175.31444476 Eh
Zero-point correction 0.282256 Eh
Thermal correction to Energy 0.299248 Eh
Thermal correction to Enthalpy 0.300193 Eh
Thermal correction to Gibbs Free Energy 0.236879 Eh
Sum of electronic and zero-point Energies -1175.032189 Eh
Sum of electronic and thermal Energies -1175.015196 Eh
Sum of electronic and thermal Enthalpies -1175.014252 Eh
Sum of electronic and thermal Free Energies -1175.077566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 0.1645 0.0923 1.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1581 -109.1025 -112.0923 -0.4215 -4.9602 -0.5517

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