GENERAL INFO

Title: 000173568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -799.319055741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3767 1.0136 -2.0842 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0361 -65.7821 -70.9200 -7.4530 4.0259 1.6907

JOB |

Energies

Energy Value Units
SCF Done: -799.319055255 Eh
Zero-point correction 0.213234 Eh
Thermal correction to Energy 0.226758 Eh
Thermal correction to Enthalpy 0.227702 Eh
Thermal correction to Gibbs Free Energy 0.171740 Eh
Sum of electronic and zero-point Energies -799.105822 Eh
Sum of electronic and thermal Energies -799.092298 Eh
Sum of electronic and thermal Enthalpies -799.091353 Eh
Sum of electronic and thermal Free Energies -799.147315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5287 -0.3754 -2.1179 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8673 -66.3602 -72.3212 -5.0886 -4.0499 -1.5489

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