GENERAL INFO

Title: 000058485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -929.504186614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3018 2.9916 -0.2080 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6312 -75.1308 -89.1384 -5.6305 0.6043 1.3997

JOB |

Energies

Energy Value Units
SCF Done: -929.504190166 Eh
Zero-point correction 0.217423 Eh
Thermal correction to Energy 0.232183 Eh
Thermal correction to Enthalpy 0.233127 Eh
Thermal correction to Gibbs Free Energy 0.175081 Eh
Sum of electronic and zero-point Energies -929.286768 Eh
Sum of electronic and thermal Energies -929.272007 Eh
Sum of electronic and thermal Enthalpies -929.271063 Eh
Sum of electronic and thermal Free Energies -929.329109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3404 2.8552 0.8586 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2687 -76.0259 -88.8956 5.4403 1.9446 1.9293

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