GENERAL INFO

Title: 000020917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14704
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: -798.106736399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8956 1.8245 0.4052 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0062 -70.1040 -67.8037 -5.3662 2.4798 1.2110

JOB |

Energies

Energy Value Units
SCF Done: -798.106737218 Eh
Zero-point correction 0.192880 Eh
Thermal correction to Energy 0.205187 Eh
Thermal correction to Enthalpy 0.206131 Eh
Thermal correction to Gibbs Free Energy 0.152347 Eh
Sum of electronic and zero-point Energies -797.913857 Eh
Sum of electronic and thermal Energies -797.901550 Eh
Sum of electronic and thermal Enthalpies -797.900606 Eh
Sum of electronic and thermal Free Energies -797.954390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 -1.8268 0.3856 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6278 -70.6344 -67.9193 -5.4527 -2.1958 -1.1002

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