GENERAL INFO

Title: 000189237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 6 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: -1549.68536725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0528 3.7431 -0.9599 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9280 -145.8171 -140.2407 -12.6453 -5.0870 -4.0066

JOB |

Energies

Energy Value Units
SCF Done: -1549.68528132 Eh
Zero-point correction 0.277916 Eh
Thermal correction to Energy 0.300007 Eh
Thermal correction to Enthalpy 0.300952 Eh
Thermal correction to Gibbs Free Energy 0.226030 Eh
Sum of electronic and zero-point Energies -1549.407365 Eh
Sum of electronic and thermal Energies -1549.385274 Eh
Sum of electronic and thermal Enthalpies -1549.384330 Eh
Sum of electronic and thermal Free Energies -1549.459251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2716 -4.1764 -0.3063 4.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8167 -147.4433 -139.1275 -6.3122 12.0385 5.1002

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