GENERAL INFO

Title: 000079520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -838.555892829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 -0.0445 1.8166 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2538 -78.7082 -78.7949 1.1066 7.3720 -1.2489

JOB |

Energies

Energy Value Units
SCF Done: -838.555832064 Eh
Zero-point correction 0.240470 Eh
Thermal correction to Energy 0.255581 Eh
Thermal correction to Enthalpy 0.256525 Eh
Thermal correction to Gibbs Free Energy 0.195085 Eh
Sum of electronic and zero-point Energies -838.315362 Eh
Sum of electronic and thermal Energies -838.300251 Eh
Sum of electronic and thermal Enthalpies -838.299307 Eh
Sum of electronic and thermal Free Energies -838.360747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5225 -0.3850 -1.8300 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4065 -79.4478 -79.2096 -1.8770 -6.7203 -1.7330

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