GENERAL INFO

Title: 000021735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -837.343292820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9686 0.3317 -1.4914 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2585 -74.4971 -77.5404 -0.0187 0.0350 1.1238

JOB |

Energies

Energy Value Units
SCF Done: -837.343259644 Eh
Zero-point correction 0.219564 Eh
Thermal correction to Energy 0.232253 Eh
Thermal correction to Enthalpy 0.233197 Eh
Thermal correction to Gibbs Free Energy 0.179110 Eh
Sum of electronic and zero-point Energies -837.123696 Eh
Sum of electronic and thermal Energies -837.111007 Eh
Sum of electronic and thermal Enthalpies -837.110063 Eh
Sum of electronic and thermal Free Energies -837.164150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9437 0.6310 1.4259 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9614 -73.9191 -77.2150 1.4379 0.3659 -0.3615

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