GENERAL INFO

Title: 000094898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 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: -903.930982707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2047 -8.7667 0.0021 9.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8701 -75.3536 -80.2204 6.2795 0.0037 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -903.930986027 Eh
Zero-point correction 0.136496 Eh
Thermal correction to Energy 0.147513 Eh
Thermal correction to Enthalpy 0.148457 Eh
Thermal correction to Gibbs Free Energy 0.099432 Eh
Sum of electronic and zero-point Energies -903.794490 Eh
Sum of electronic and thermal Energies -903.783473 Eh
Sum of electronic and thermal Enthalpies -903.782529 Eh
Sum of electronic and thermal Free Energies -903.831554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9925 8.4376 0.0021 9.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2548 -76.4266 -80.2209 7.3310 -0.0017 0.0000

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