GENERAL INFO

Title: 000003325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 7 O 2 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: -2040.30526183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7711 -2.7054 2.1344 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6569 -135.4125 -138.8019 -29.5583 10.2467 13.8424

JOB |

Energies

Energy Value Units
SCF Done: -2040.30526325 Eh
Zero-point correction 0.255698 Eh
Thermal correction to Energy 0.278030 Eh
Thermal correction to Enthalpy 0.278974 Eh
Thermal correction to Gibbs Free Energy 0.204223 Eh
Sum of electronic and zero-point Energies -2040.049565 Eh
Sum of electronic and thermal Energies -2040.027233 Eh
Sum of electronic and thermal Enthalpies -2040.026289 Eh
Sum of electronic and thermal Free Energies -2040.101040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7858 -2.7175 2.1067 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2644 -135.6800 -138.8703 -29.6117 10.3278 14.2240

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