GENERAL INFO

Title: 000240894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5S
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: -1139.45773433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0091 3.4990 -0.7880 4.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4604 -113.7237 -116.4660 -7.5492 5.7570 -1.8559

JOB |

Energies

Energy Value Units
SCF Done: -1139.45765720 Eh
Zero-point correction 0.303389 Eh
Thermal correction to Energy 0.322756 Eh
Thermal correction to Enthalpy 0.323700 Eh
Thermal correction to Gibbs Free Energy 0.254827 Eh
Sum of electronic and zero-point Energies -1139.154268 Eh
Sum of electronic and thermal Energies -1139.134901 Eh
Sum of electronic and thermal Enthalpies -1139.133957 Eh
Sum of electronic and thermal Free Energies -1139.202830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0119 3.5816 -0.1588 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5745 -111.6916 -117.4313 7.9930 2.6826 -0.7465

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