GENERAL INFO

Title: 000000149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -1324.41750039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 -1.6881 -1.4181 2.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7709 -140.1856 -121.4161 2.9027 4.2140 -1.8538

JOB |

Energies

Energy Value Units
SCF Done: -1324.41743260 Eh
Zero-point correction 0.267448 Eh
Thermal correction to Energy 0.286770 Eh
Thermal correction to Enthalpy 0.287714 Eh
Thermal correction to Gibbs Free Energy 0.217651 Eh
Sum of electronic and zero-point Energies -1324.149985 Eh
Sum of electronic and thermal Energies -1324.130663 Eh
Sum of electronic and thermal Enthalpies -1324.129719 Eh
Sum of electronic and thermal Free Energies -1324.199782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3556 -1.8172 1.2799 2.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0844 -139.6037 -121.6779 -7.8275 3.2667 0.7009

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