GENERAL INFO

Title: 000094971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -887.885378973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9806 -4.3615 0.0001 5.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9162 -69.0354 -79.0467 12.1238 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -887.885374907 Eh
Zero-point correction 0.148449 Eh
Thermal correction to Energy 0.159217 Eh
Thermal correction to Enthalpy 0.160162 Eh
Thermal correction to Gibbs Free Energy 0.110464 Eh
Sum of electronic and zero-point Energies -887.736926 Eh
Sum of electronic and thermal Energies -887.726157 Eh
Sum of electronic and thermal Enthalpies -887.725213 Eh
Sum of electronic and thermal Free Energies -887.774911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1025 -4.2469 -0.0001 5.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4237 -69.4105 -79.0465 -13.7680 0.0000 0.0001

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