GENERAL INFO

Title: 000152918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 4 S 3
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: -1970.60372328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1866 2.4022 -0.0936 7.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2233 -128.6879 -131.7436 -17.1308 -3.4102 -3.7420

JOB |

Energies

Energy Value Units
SCF Done: -1970.60366601 Eh
Zero-point correction 0.217536 Eh
Thermal correction to Energy 0.238737 Eh
Thermal correction to Enthalpy 0.239682 Eh
Thermal correction to Gibbs Free Energy 0.160043 Eh
Sum of electronic and zero-point Energies -1970.386130 Eh
Sum of electronic and thermal Energies -1970.364929 Eh
Sum of electronic and thermal Enthalpies -1970.363984 Eh
Sum of electronic and thermal Free Energies -1970.443623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2703 -1.9413 -0.8927 7.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1904 -127.4779 -134.3553 16.3720 11.5861 -1.6400

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