GENERAL INFO

Title: 000059269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -760.068335121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8249 -1.3842 -0.8799 2.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3234 -63.7859 -67.4379 -7.4705 6.7889 -4.6337

JOB |

Energies

Energy Value Units
SCF Done: -760.068326859 Eh
Zero-point correction 0.186168 Eh
Thermal correction to Energy 0.198495 Eh
Thermal correction to Enthalpy 0.199439 Eh
Thermal correction to Gibbs Free Energy 0.146135 Eh
Sum of electronic and zero-point Energies -759.882159 Eh
Sum of electronic and thermal Energies -759.869832 Eh
Sum of electronic and thermal Enthalpies -759.868888 Eh
Sum of electronic and thermal Free Energies -759.922192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7804 -1.6275 -0.4479 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9083 -66.9328 -65.7885 -5.3369 8.0435 -4.3735

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