GENERAL INFO

Title: 000080819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1207.73240143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9961 0.5649 1.2442 10.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5017 -100.2266 -106.6434 7.0737 -3.2399 7.9831

JOB |

Energies

Energy Value Units
SCF Done: -1207.73240306 Eh
Zero-point correction 0.201275 Eh
Thermal correction to Energy 0.219140 Eh
Thermal correction to Enthalpy 0.220084 Eh
Thermal correction to Gibbs Free Energy 0.154545 Eh
Sum of electronic and zero-point Energies -1207.531128 Eh
Sum of electronic and thermal Energies -1207.513263 Eh
Sum of electronic and thermal Enthalpies -1207.512319 Eh
Sum of electronic and thermal Free Energies -1207.577858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9271 -1.3302 1.2149 10.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5314 -95.2934 -111.6174 4.4344 3.9439 -2.9116

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