GENERAL INFO

Title: 000154666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1026.48281759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7043 1.4627 -0.4028 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4261 -89.9159 -105.0816 -3.2304 -1.1680 -0.9957

JOB |

Energies

Energy Value Units
SCF Done: -1026.48281805 Eh
Zero-point correction 0.227535 Eh
Thermal correction to Energy 0.242090 Eh
Thermal correction to Enthalpy 0.243034 Eh
Thermal correction to Gibbs Free Energy 0.187164 Eh
Sum of electronic and zero-point Energies -1026.255283 Eh
Sum of electronic and thermal Energies -1026.240728 Eh
Sum of electronic and thermal Enthalpies -1026.239784 Eh
Sum of electronic and thermal Free Energies -1026.295654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7091 -1.4460 0.4193 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5121 -89.6564 -105.1299 3.1302 1.1932 -0.8837

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