GENERAL INFO

Title: 000213194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3S
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: -1026.48821815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 1.9217 -0.0209 1.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8685 -90.1083 -105.1536 -10.8862 -7.0267 0.4487

JOB |

Energies

Energy Value Units
SCF Done: -1026.48819420 Eh
Zero-point correction 0.230202 Eh
Thermal correction to Energy 0.244263 Eh
Thermal correction to Enthalpy 0.245207 Eh
Thermal correction to Gibbs Free Energy 0.188098 Eh
Sum of electronic and zero-point Energies -1026.257992 Eh
Sum of electronic and thermal Energies -1026.243932 Eh
Sum of electronic and thermal Enthalpies -1026.242987 Eh
Sum of electronic and thermal Free Energies -1026.300096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 1.9392 -0.0849 1.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1093 -91.6933 -105.2761 -11.5519 -6.3836 -0.5039

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