GENERAL INFO

Title: 000019545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -795.745650618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3182 1.8375 -0.0718 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4831 -67.2890 -66.6239 5.0549 -0.2117 -0.4514

JOB |

Energies

Energy Value Units
SCF Done: -795.745654182 Eh
Zero-point correction 0.144705 Eh
Thermal correction to Energy 0.156096 Eh
Thermal correction to Enthalpy 0.157041 Eh
Thermal correction to Gibbs Free Energy 0.105525 Eh
Sum of electronic and zero-point Energies -795.600949 Eh
Sum of electronic and thermal Energies -795.589558 Eh
Sum of electronic and thermal Enthalpies -795.588614 Eh
Sum of electronic and thermal Free Energies -795.640130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1645 1.8586 0.0507 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4747 -66.0334 -66.6476 -5.1226 0.0874 0.0809

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