GENERAL INFO

Title: 000112718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -798.089934518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6784 -0.6096 -1.1737 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6147 -58.3315 -70.3372 1.6976 -1.0048 -2.7862

JOB |

Energies

Energy Value Units
SCF Done: -798.089909680 Eh
Zero-point correction 0.189877 Eh
Thermal correction to Energy 0.203331 Eh
Thermal correction to Enthalpy 0.204275 Eh
Thermal correction to Gibbs Free Energy 0.148387 Eh
Sum of electronic and zero-point Energies -797.900033 Eh
Sum of electronic and thermal Energies -797.886579 Eh
Sum of electronic and thermal Enthalpies -797.885635 Eh
Sum of electronic and thermal Free Energies -797.941522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 1.0927 1.0155 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8292 -59.2677 -68.4657 -0.0442 0.6178 -4.7425

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