GENERAL INFO

Title: 000005374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -951.505905664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0421 0.5879 -0.9470 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3811 -89.3564 -93.0393 -2.1697 -1.8455 0.0353

JOB |

Energies

Energy Value Units
SCF Done: -951.505895024 Eh
Zero-point correction 0.237810 Eh
Thermal correction to Energy 0.252167 Eh
Thermal correction to Enthalpy 0.253111 Eh
Thermal correction to Gibbs Free Energy 0.196339 Eh
Sum of electronic and zero-point Energies -951.268085 Eh
Sum of electronic and thermal Energies -951.253728 Eh
Sum of electronic and thermal Enthalpies -951.252784 Eh
Sum of electronic and thermal Free Energies -951.309556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0618 0.5649 -0.9388 1.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0707 -89.2537 -93.0576 -3.1175 -1.7905 0.3289

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