GENERAL INFO

Title: 000035066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 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: -1037.73570878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6327 -0.0226 -0.2381 6.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2604 -78.3671 -96.3709 0.1079 -0.1673 0.0711

JOB |

Energies

Energy Value Units
SCF Done: -1037.73570567 Eh
Zero-point correction 0.208113 Eh
Thermal correction to Energy 0.222428 Eh
Thermal correction to Enthalpy 0.223372 Eh
Thermal correction to Gibbs Free Energy 0.164681 Eh
Sum of electronic and zero-point Energies -1037.527593 Eh
Sum of electronic and thermal Energies -1037.513278 Eh
Sum of electronic and thermal Enthalpies -1037.512334 Eh
Sum of electronic and thermal Free Energies -1037.571024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6370 0.0008 -0.0044 6.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4864 -78.3667 -96.3943 -0.0061 0.0001 0.0612

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