GENERAL INFO

Title: 000126688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -796.934344297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7125 0.5881 0.9312 1.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7975 -63.6942 -71.9572 -10.6243 8.7842 1.0092

JOB |

Energies

Energy Value Units
SCF Done: -796.934348404 Eh
Zero-point correction 0.169552 Eh
Thermal correction to Energy 0.181515 Eh
Thermal correction to Enthalpy 0.182459 Eh
Thermal correction to Gibbs Free Energy 0.131301 Eh
Sum of electronic and zero-point Energies -796.764796 Eh
Sum of electronic and thermal Energies -796.752834 Eh
Sum of electronic and thermal Enthalpies -796.751890 Eh
Sum of electronic and thermal Free Energies -796.803047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7204 -0.5175 -0.9662 1.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6412 -64.2259 -71.7960 11.0245 -8.0984 1.4156

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